1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene

C111H158ClFN6O5S — CID 158488321

IUPAC1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene
SMILESCC(C)(C)C1CC1c1ccc(F)cc1.CC(C)(C)C1CCCN(c2cnccn2)C1.CC(C)(C)COCc1ccccc1Cl.CC(C)(C)COc1ccc2c(c1)CCC2.CC(C)(C)COc1cccc(C#N)c1.CC(C)(C)c1ccc(OCC2CC2)cc1.CC(Oc1ccc(C#N)cc1)C(C)(C)C.Cc1ccc(CC(C)(C)C)s1.Cc1cccc(C(C)(C)C)n1
InChIInChI=1S/2C14H20O.C13H17F.C13H21N3.C13H17NO.C12H17ClO.C12H15NO.C10H15N.C10H16S/c1-14(2,3)12-6-8-13(9-7-12)15-10-11-4-5-11;1-14(2,3)10-15-13-8-7-11-5-4-6-12(11)9-13;1-13(2,3)12-8-11(12)9-4-6-10(14)7-5-9;1-13(2,3)11-5-4-8-16(10-11)12-9-14-6-7-15-12;1-10(13(2,3)4)15-12-7-5-11(9-14)6-8-12;1-12(2,3)9-14-8-10-6-4-5-7-11(10)13;1-12(2,3)9-14-11-6-4-5-10(7-11)8-13;1-8-6-5-7-9(11-8)10(2,3)4;1-8-5-6-9(11-8)7-10(2,3)4/h6-9,11H,4-5,10H2,1-3H3;7-9H,4-6,10H2,1-3H3;4-7,11-12H,8H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-8,10H,1-4H3;4-7H,8-9H2,1-3H3;4-7H,9H2,1-3H3;5-7H,1-4H3;5-6H,7H2,1-4H3
InChIKeyHIJNDAVDGADACY-UHFFFAOYSA-N
MW1743.04 g/mol
LogP30.68
Rot. Bonds15

About 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene

1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene (PubChem CID 158488321) has the molecular formula C111H158ClFN6O5S and a molecular weight of 1743.04 g/mol. Its IUPAC name is 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene.

Molecular Properties

Compound Name1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene
PubChem CID158488321
Molecular FormulaC111H158ClFN6O5S
Molecular Weight1743.04 g/mol
Exact Mass1741.17
IUPAC Name1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene
SMILESCC(C)(C)C1CC1c1ccc(F)cc1.CC(C)(C)C1CCCN(c2cnccn2)C1.CC(C)(C)COCc1ccccc1Cl.CC(C)(C)COc1ccc2c(c1)CCC2.CC(C)(C)COc1cccc(C#N)c1.CC(C)(C)c1ccc(OCC2CC2)cc1.CC(Oc1ccc(C#N)cc1)C(C)(C)C.Cc1ccc(CC(C)(C)C)s1.Cc1cccc(C(C)(C)C)n1
InChIInChI=1S/2C14H20O.C13H17F.C13H21N3.C13H17NO.C12H17ClO.C12H15NO.C10H15N.C10H16S/c1-14(2,3)12-6-8-13(9-7-12)15-10-11-4-5-11;1-14(2,3)10-15-13-8-7-11-5-4-6-12(11)9-13;1-13(2,3)12-8-11(12)9-4-6-10(14)7-5-9;1-13(2,3)11-5-4-8-16(10-11)12-9-14-6-7-15-12;1-10(13(2,3)4)15-12-7-5-11(9-14)6-8-12;1-12(2,3)9-14-8-10-6-4-5-7-11(10)13;1-12(2,3)9-14-11-6-4-5-10(7-11)8-13;1-8-6-5-7-9(11-8)10(2,3)4;1-8-5-6-9(11-8)7-10(2,3)4/h6-9,11H,4-5,10H2,1-3H3;7-9H,4-6,10H2,1-3H3;4-7,11-12H,8H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-8,10H,1-4H3;4-7H,8-9H2,1-3H3;4-7H,9H2,1-3H3;5-7H,1-4H3;5-6H,7H2,1-4H3
InChIKeyHIJNDAVDGADACY-UHFFFAOYSA-N
XLogP30.68
TPSA135.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.04
LogP ≤ 530.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene with MolForge

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Related Compounds

1-(2-tert-butylcyclopropyl)-4-fluorocyclohexane;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3,3-dimethylbutan-2-yloxymethylbenzene;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-4-fluorobenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;2,3,3-trimethylbutoxymethylbenzene
CID 159000610
1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene;methane
CID 158495285
1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene
CID 159007411

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene?
The IUPAC name of 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene (CID 158488321) is 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene.
What is the SMILES notation for 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene?
The canonical SMILES for 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene is CC(C)(C)C1CC1c1ccc(F)cc1.CC(C)(C)C1CCCN(c2cnccn2)C1.CC(C)(C)COCc1ccccc1Cl.CC(C)(C)COc1ccc2c(c1)CCC2.CC(C)(C)COc1cccc(C#N)c1.CC(C)(C)c1ccc(OCC2CC2)cc1.CC(Oc1ccc(C#N)cc1)C(C)(C)C.Cc1ccc(CC(C)(C)C)s1.Cc1cccc(C(C)(C)C)n1.
What is the InChIKey of 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene?
The InChIKey is HIJNDAVDGADACY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O.C13H17F.C13H21N3.C13H17NO.C12H17ClO.C12H15NO.C10H15N.C10H16S/c1-14(2,3)12-6-8-13(9-7-12)15-10-11-4-5-11;1-14(2,3)10-15-13-8-7-11-5-4-6-12(11)9-13;1-13(2,3)12-8-11(12)9-4-6-10(14)7-5-9;1-13(2,3)11-5-4-8-16(10-11)12-9-14-6-7-15-12;1-10(13(2,3)4)15-12-7-5-11(9-14)6-8-12;1-12(2,3)9-14-8-10-6-4-5-7-11(10)13;1-12(2,3)9-14-11-6-4-5-10(7-11)8-13;1-8-6-5-7-9(11-8)10(2,3)4;1-8-5-6-9(11-8)7-10(2,3)4/h6-9,11H,4-5,10H2,1-3H3;7-9H,4-6,10H2,1-3H3;4-7,11-12H,8H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-8,10H,1-4H3;4-7H,8-9H2,1-3H3;4-7H,9H2,1-3H3;5-7H,1-4H3;5-6H,7H2,1-4H3.
What are the key properties of 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene?
1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene has a molecular weight of 1743.04 g/mol, XLogP of 30.68, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene is sourced from PubChem (CID 158488321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).