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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene

C56H75F3N4O2 — CID 161409536

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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
SMILESCC(C)(C)CCn1ccc2ccccc21.CC(C)(C)Cc1ccc(C(F)(F)F)cc1.CN(CCC(C)(C)C)c1nc2ccccc2o1.Cc1oc(-c2ccccc2)nc1CCC(C)(C)C
InChIInChI=1S/C16H21NO.C14H20N2O.C14H19N.C12H15F3/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/h5-9H,10-11H2,1-4H3;5-8H,9-10H2,1-4H3;4-8,10H,9,11H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyVVHBWQDWOYVEJG-UHFFFAOYSA-N
MW893.24 g/mol
LogP16.70
Rot. Bonds9

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;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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene (PubChem CID 161409536) has the molecular formula C56H75F3N4O2 and a molecular weight of 893.24 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;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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
PubChem CID161409536
Molecular FormulaC56H75F3N4O2
Molecular Weight893.24 g/mol
Exact Mass892.58
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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
SMILESCC(C)(C)CCn1ccc2ccccc21.CC(C)(C)Cc1ccc(C(F)(F)F)cc1.CN(CCC(C)(C)C)c1nc2ccccc2o1.Cc1oc(-c2ccccc2)nc1CCC(C)(C)C
InChIInChI=1S/C16H21NO.C14H20N2O.C14H19N.C12H15F3/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/h5-9H,10-11H2,1-4H3;5-8H,9-10H2,1-4H3;4-8,10H,9,11H2,1-3H3;4-7H,8H2,1-3H3
InChIKeyVVHBWQDWOYVEJG-UHFFFAOYSA-N
XLogP16.70
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.24
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene with MolForge

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Related Compounds

Benzoxazole derivative 1
CID 45109843
2-[4-[[4-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3-benzoxazole
CID 53307788
N-butyl-4-(1-methylpyrrol-2-yl)-N-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
CID 162663355
2-[5-[2-(Cyclohexylamino)-1,3-benzoxazol-5-yl]indol-1-yl]acetamide
CID 45278628
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 45278630
5-(1-Methylindol-5-yl)-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 45278790
5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine
CID 45279281
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-((1H-indol-3-yl)methyl)-9-(benzo[d]oxazol-2-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 53259468
2-[(3S)-6-fluoro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 53468438
2-[(3S)-6-fluoro-3-[(6-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67404325

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;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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene (CID 161409536) 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;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;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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene is CC(C)(C)CCn1ccc2ccccc21.CC(C)(C)Cc1ccc(C(F)(F)F)cc1.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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene?
The InChIKey is VVHBWQDWOYVEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO.C14H20N2O.C14H19N.C12H15F3/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/h5-9H,10-11H2,1-4H3;5-8H,9-10H2,1-4H3;4-8,10H,9,11H2,1-3H3;4-7H,8H2,1-3H3.
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;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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene has a molecular weight of 893.24 g/mol, XLogP of 16.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 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;1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 161409536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).