(1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine

C22H24F4N2 — CID 170347667

IUPAC(1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
SMILESC[C@@H](N)c1cn(CC(C)(C)C)c2c(F)c(-c3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C22H24F4N2/c1-13(27)17-11-28(12-21(2,3)4)20-16(17)10-9-15(19(20)23)14-7-5-6-8-18(14)22(24,25)26/h5-11,13H,12,27H2,1-4H3/t13-/m1/s1
InChIKeyJWZFSLGJYIAFBC-CYBMUJFWSA-N
MW392.44 g/mol
LogP6.53
Rot. Bonds3

About (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine

(1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine (PubChem CID 170347667) has the molecular formula C22H24F4N2 and a molecular weight of 392.44 g/mol. Its IUPAC name is (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
PubChem CID170347667
Molecular FormulaC22H24F4N2
Molecular Weight392.44 g/mol
Exact Mass392.19
IUPAC Name(1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
SMILESC[C@@H](N)c1cn(CC(C)(C)C)c2c(F)c(-c3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C22H24F4N2/c1-13(27)17-11-28(12-21(2,3)4)20-16(17)10-9-15(19(20)23)14-7-5-6-8-18(14)22(24,25)26/h5-11,13H,12,27H2,1-4H3/t13-/m1/s1
InChIKeyJWZFSLGJYIAFBC-CYBMUJFWSA-N
XLogP6.53
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
CID 169304404
[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
CID 168956772
[2-fluoro-3-[2-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631455
(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
CID 166912253
(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911102
1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide
CID 169304554
N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-methyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170346831
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide
CID 166911551
(4R)-5,5,5-trifluoro-4-[1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]pentane-2-sulfinamide
CID 169304919
[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methanamine
CID 168956952
1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile
CID 169304461

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine?
The IUPAC name of (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine (CID 170347667) is (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine.
What is the SMILES notation for (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine?
The canonical SMILES for (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine is C[C@@H](N)c1cn(CC(C)(C)C)c2c(F)c(-c3ccccc3C(F)(F)F)ccc12.
What is the InChIKey of (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine?
The InChIKey is JWZFSLGJYIAFBC-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F4N2/c1-13(27)17-11-28(12-21(2,3)4)20-16(17)10-9-15(19(20)23)14-7-5-6-8-18(14)22(24,25)26/h5-11,13H,12,27H2,1-4H3/t13-/m1/s1.
What are the key properties of (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine?
(1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine has a molecular weight of 392.44 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine is sourced from PubChem (CID 170347667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).