(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine

C22H23F5N2 — CID 169304404

IUPAC(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
SMILESCC(C)(C)Cn1cc([C@H](N)C(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C22H23F5N2/c1-21(2,3)12-29-11-16(19(28)20(23)24)15-9-8-13(10-18(15)29)14-6-4-5-7-17(14)22(25,26)27/h4-11,19-20H,12,28H2,1-3H3/t19-/m0/s1
InChIKeyWQTLHZLUCOIIHI-IBGZPJMESA-N
MW410.43 g/mol
LogP6.64
Rot. Bonds4

About (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine

(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine (PubChem CID 169304404) has the molecular formula C22H23F5N2 and a molecular weight of 410.43 g/mol. Its IUPAC name is (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
PubChem CID169304404
Molecular FormulaC22H23F5N2
Molecular Weight410.43 g/mol
Exact Mass410.18
IUPAC Name(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
SMILESCC(C)(C)Cn1cc([C@H](N)C(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C22H23F5N2/c1-21(2,3)12-29-11-16(19(28)20(23)24)15-9-8-13(10-18(15)29)14-6-4-5-7-17(14)22(25,26)27/h4-11,19-20H,12,28H2,1-3H3/t19-/m0/s1
InChIKeyWQTLHZLUCOIIHI-IBGZPJMESA-N
XLogP6.64
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(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-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
CID 168956772
N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304900
1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide
CID 169304554
N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
CID 169304440
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
(1R)-1-[1-(2,2-dimethylpropyl)-7-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
CID 170347667
(4R)-5,5,5-trifluoro-4-[1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]pentane-2-sulfinamide
CID 169304919
(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
CID 166912253
ethyl 2-[1-ethyl-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetate
CID 150129006
N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304895
N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911263

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine?
The IUPAC name of (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine (CID 169304404) is (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine.
What is the SMILES notation for (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine?
The canonical SMILES for (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine is CC(C)(C)Cn1cc([C@H](N)C(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21.
What is the InChIKey of (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine?
The InChIKey is WQTLHZLUCOIIHI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F5N2/c1-21(2,3)12-29-11-16(19(28)20(23)24)15-9-8-13(10-18(15)29)14-6-4-5-7-17(14)22(25,26)27/h4-11,19-20H,12,28H2,1-3H3/t19-/m0/s1.
What are the key properties of (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine?
(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine has a molecular weight of 410.43 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine is sourced from PubChem (CID 169304404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).