(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine

C9H6BrF6N — CID 28501880

IUPAC(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(C(F)(F)F)ccc1Br)C(F)(F)F
InChIInChI=1S/C9H6BrF6N/c10-6-2-1-4(8(11,12)13)3-5(6)7(17)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1
InChIKeyMGUGMCVSXKTXAP-ZETCQYMHSA-N
MW322.05 g/mol
LogP4.03
Rot. Bonds1

About (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine

(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine (PubChem CID 28501880) has the molecular formula C9H6BrF6N and a molecular weight of 322.05 g/mol. Its IUPAC name is (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
PubChem CID28501880
Molecular FormulaC9H6BrF6N
Molecular Weight322.05 g/mol
Exact Mass320.96
IUPAC Name(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(C(F)(F)F)ccc1Br)C(F)(F)F
InChIInChI=1S/C9H6BrF6N/c10-6-2-1-4(8(11,12)13)3-5(6)7(17)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1
InChIKeyMGUGMCVSXKTXAP-ZETCQYMHSA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.05
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171249579
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
(1R)-1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240921
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512665
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 171263154
[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethanamine
CID 43825557
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799
1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 115811105
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
CID 171226771

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine (CID 28501880) is (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine is N[C@@H](c1cc(C(F)(F)F)ccc1Br)C(F)(F)F.
What is the InChIKey of (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
The InChIKey is MGUGMCVSXKTXAP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H6BrF6N/c10-6-2-1-4(8(11,12)13)3-5(6)7(17)9(14,15)16/h1-3,7H,17H2/t7-/m0/s1.
What are the key properties of (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine?
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine has a molecular weight of 322.05 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 28501880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).