(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine

C16H19BrF4N2O — CID 163614291

IUPAC(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine
SMILESCOCC(C)(C)Cn1cc([C@H](N)C(F)(F)F)c2cc(F)c(Br)cc21
InChIInChI=1S/C16H19BrF4N2O/c1-15(2,8-24-3)7-23-6-10(14(22)16(19,20)21)9-4-12(18)11(17)5-13(9)23/h4-6,14H,7-8,22H2,1-3H3/t14-/m0/s1
InChIKeyHIQMAJGLECDPEW-AWEZNQCLSA-N
MW411.24 g/mol
LogP4.78
Rot. Bonds5

About (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine

(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine (PubChem CID 163614291) has the molecular formula C16H19BrF4N2O and a molecular weight of 411.24 g/mol. Its IUPAC name is (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine
PubChem CID163614291
Molecular FormulaC16H19BrF4N2O
Molecular Weight411.24 g/mol
Exact Mass410.06
IUPAC Name(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine
SMILESCOCC(C)(C)Cn1cc([C@H](N)C(F)(F)F)c2cc(F)c(Br)cc21
InChIInChI=1S/C16H19BrF4N2O/c1-15(2,8-24-3)7-23-6-10(14(22)16(19,20)21)9-4-12(18)11(17)5-13(9)23/h4-6,14H,7-8,22H2,1-3H3/t14-/m0/s1
InChIKeyHIQMAJGLECDPEW-AWEZNQCLSA-N
XLogP4.78
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
CID 166912253
(1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine
CID 169304681
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303
(S)-N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911636
(E)-1-[6-bromo-5-fluoro-1-(3,3,3-trifluoro-2-methylpropyl)indol-3-yl]-N-methoxymethanimine
CID 170347000
(1S)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5,6,7,8-tetrahydronaphthalen-1-yl)indol-3-yl]-2,2,2-trifluoroethanamine
CID 169304583
3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
CID 169304469
1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone
CID 168956972
2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
CID 144912500
(1S)-2,2,2-trifluoro-1-[6-methyl-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166911238
(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine
CID 66511938
2-[6-bromo-5-fluoro-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910623

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine (CID 163614291) is (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine is COCC(C)(C)Cn1cc([C@H](N)C(F)(F)F)c2cc(F)c(Br)cc21.
What is the InChIKey of (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine?
The InChIKey is HIQMAJGLECDPEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19BrF4N2O/c1-15(2,8-24-3)7-23-6-10(14(22)16(19,20)21)9-4-12(18)11(17)5-13(9)23/h4-6,14H,7-8,22H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine?
(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine has a molecular weight of 411.24 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 163614291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).