1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene

C79H111F3N6O2 — CID 159522960

IUPAC1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
SMILESCC(C)(C)CCn1ccc2ccccc21.CC(C)(C)Cc1ccc(C(F)(F)F)cc1.CC(C)(C)Cc1ccccc1.CN(CCC(C)(C)C)c1ccccn1.CN(CCC(C)(C)C)c1nc2ccccc2o1.Cc1oc(-c2ccccc2)nc1CCC(C)(C)C
InChIInChI=1S/C16H21NO.C14H20N2O.C14H19N.C12H15F3.C12H20N2.C11H16/c1-12-14(10-11-16(2,3)4)17-15(18-12)13-8-6-5-7-9-13;1-14(2,3)9-10-16(4)13-15-11-7-5-6-8-12(11)17-13;1-14(2,3)9-11-15-10-8-12-6-4-5-7-13(12)15;1-11(2,3)8-9-4-6-10(7-5-9)12(13,14)15;1-12(2,3)8-10-14(4)11-7-5-6-9-13-11;1-11(2,3)9-10-7-5-4-6-8-10/h5-9H,10-11H2,1-4H3;5-8H,9-10H2,1-4H3;4-8,10H,9,11H2,1-3H3;4-7H,8H2,1-3H3;5-7,9H,8,10H2,1-4H3;4-8H,9H2,1-3H3
InChIKeyMCAOSWLIPPSKET-UHFFFAOYSA-N
MW1233.79 g/mol
LogP22.93
Rot. Bonds13

About 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene

1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene (PubChem CID 159522960) has the molecular formula C79H111F3N6O2 and a molecular weight of 1233.79 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
PubChem CID159522960
Molecular FormulaC79H111F3N6O2
Molecular Weight1233.79 g/mol
Exact Mass1232.87
IUPAC Name1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
SMILESCC(C)(C)CCn1ccc2ccccc21.CC(C)(C)Cc1ccc(C(F)(F)F)cc1.CC(C)(C)Cc1ccccc1.CN(CCC(C)(C)C)c1ccccn1.CN(CCC(C)(C)C)c1nc2ccccc2o1.Cc1oc(-c2ccccc2)nc1CCC(C)(C)C
InChIInChI=1S/C16H21NO.C14H20N2O.C14H19N.C12H15F3.C12H20N2.C11H16/c1-12-14(10-11-16(2,3)4)17-15(18-12)13-8-6-5-7-9-13;1-14(2,3)9-10-16(4)13-15-11-7-5-6-8-12(11)17-13;1-14(2,3)9-11-15-10-8-12-6-4-5-7-13(12)15;1-11(2,3)8-9-4-6-10(7-5-9)12(13,14)15;1-12(2,3)8-10-14(4)11-7-5-6-9-13-11;1-11(2,3)9-10-7-5-4-6-8-10/h5-9H,10-11H2,1-4H3;5-8H,9-10H2,1-4H3;4-8,10H,9,11H2,1-3H3;4-7H,8H2,1-3H3;5-7,9H,8,10H2,1-4H3;4-8H,9H2,1-3H3
InChIKeyMCAOSWLIPPSKET-UHFFFAOYSA-N
XLogP22.93
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.79
LogP ≤ 522.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene with MolForge

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Related Compounds

Benzoxazole derivative 1
CID 45109843
N-((1-(5-(2-(benzyloxy)-5-(trifluoromethyl)phenyl)pyridin-2-yl)piperidin-4-yl)methyl)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)benzamide
CID 53323706
N-butyl-4-pyridin-4-yl-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
CID 162652190
5-(1-Methylindol-5-yl)-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 45278790
N-methyl-5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine
CID 45279640
5-(1-Methylindol-5-yl)-2-morpholin-4-yl-1,3-benzoxazole
CID 45279642
2-(1,3-Dihydroisoindol-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 68656656
5-(1-Methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole
CID 68656913
2-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 68657526
2-(5,7-Dihydropyrrolo[3,4-b]pyridin-6-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 68658028
2-(1,3-Dihydropyrrolo[3,4-c]pyridin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 68658195
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 68658251

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene (CID 159522960) is 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene is CC(C)(C)CCn1ccc2ccccc21.CC(C)(C)Cc1ccc(C(F)(F)F)cc1.CC(C)(C)Cc1ccccc1.CN(CCC(C)(C)C)c1ccccn1.CN(CCC(C)(C)C)c1nc2ccccc2o1.Cc1oc(-c2ccccc2)nc1CCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene?
The InChIKey is MCAOSWLIPPSKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO.C14H20N2O.C14H19N.C12H15F3.C12H20N2.C11H16/c1-12-14(10-11-16(2,3)4)17-15(18-12)13-8-6-5-7-9-13;1-14(2,3)9-10-16(4)13-15-11-7-5-6-8-12(11)17-13;1-14(2,3)9-11-15-10-8-12-6-4-5-7-13(12)15;1-11(2,3)8-9-4-6-10(7-5-9)12(13,14)15;1-12(2,3)8-10-14(4)11-7-5-6-9-13-11;1-11(2,3)9-10-7-5-4-6-8-10/h5-9H,10-11H2,1-4H3;5-8H,9-10H2,1-4H3;4-8,10H,9,11H2,1-3H3;4-7H,8H2,1-3H3;5-7,9H,8,10H2,1-4H3;4-8H,9H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene?
1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene has a molecular weight of 1233.79 g/mol, XLogP of 22.93, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)indole;N-(3,3-dimethylbutyl)-N-methyl-1,3-benzoxazol-2-amine;4-(3,3-dimethylbutyl)-5-methyl-2-phenyl-1,3-oxazole;N-(3,3-dimethylbutyl)-N-methylpyridin-2-amine;2,2-dimethylpropylbenzene;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159522960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).