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

C15H15BrF4N2O — CID 169304681

IUPAC(1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine
SMILESCC1(Cn2cc([C@H](N)C(F)(F)F)c3cc(F)c(Br)cc32)COC1
InChIInChI=1S/C15H15BrF4N2O/c1-14(6-23-7-14)5-22-4-9(13(21)15(18,19)20)8-2-11(17)10(16)3-12(8)22/h2-4,13H,5-7,21H2,1H3/t13-/m0/s1
InChIKeyZZPPZVWMWHMJKO-ZDUSSCGKSA-N
MW395.19 g/mol
LogP4.14
Rot. Bonds3

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

(1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine (PubChem CID 169304681) has the molecular formula C15H15BrF4N2O and a molecular weight of 395.19 g/mol. Its IUPAC name is (1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine
PubChem CID169304681
Molecular FormulaC15H15BrF4N2O
Molecular Weight395.19 g/mol
Exact Mass394.03
IUPAC Name(1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine
SMILESCC1(Cn2cc([C@H](N)C(F)(F)F)c3cc(F)c(Br)cc32)COC1
InChIInChI=1S/C15H15BrF4N2O/c1-14(6-23-7-14)5-22-4-9(13(21)15(18,19)20)8-2-11(17)10(16)3-12(8)22/h2-4,13H,5-7,21H2,1H3/t13-/m0/s1
InChIKeyZZPPZVWMWHMJKO-ZDUSSCGKSA-N
XLogP4.14
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.19
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[6-bromo-5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethanamine
CID 163614291
1-[[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-1-yl]methyl]cyclopropane-1-carbonitrile
CID 169304461
2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
CID 144912500
(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
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303
(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
(S)-N-[(1S)-1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911636
(1S)-2,2,2-trifluoro-1-[5-fluoro-1-(3-methoxy-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethanamine
CID 166912253
3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
CID 169304469
2-[6-bromo-5-fluoro-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910623
3-bromo-4-fluoro-N-[(3-methyloxetan-3-yl)methyl]aniline
CID 104777237

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine (CID 169304681) is (1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine is CC1(Cn2cc([C@H](N)C(F)(F)F)c3cc(F)c(Br)cc32)COC1.
What is the InChIKey of (1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine?
The InChIKey is ZZPPZVWMWHMJKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15BrF4N2O/c1-14(6-23-7-14)5-22-4-9(13(21)15(18,19)20)8-2-11(17)10(16)3-12(8)22/h2-4,13H,5-7,21H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine?
(1S)-1-[6-bromo-5-fluoro-1-[(3-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine has a molecular weight of 395.19 g/mol, XLogP of 4.14, 3 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-methyloxetan-3-yl)methyl]indol-3-yl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 169304681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).