(1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine

C8H6BrClF3N — CID 130692112

IUPAC(1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(Cl)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H6BrClF3N/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3,7H,14H2/t7-/m0/s1
InChIKeyHBDXDPDVTIZRRU-ZETCQYMHSA-N
MW288.49 g/mol
LogP3.66
Rot. Bonds1

About (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine

(1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine (PubChem CID 130692112) has the molecular formula C8H6BrClF3N and a molecular weight of 288.49 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine
PubChem CID130692112
Molecular FormulaC8H6BrClF3N
Molecular Weight288.49 g/mol
Exact Mass286.93
IUPAC Name(1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(Cl)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C8H6BrClF3N/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3,7H,14H2/t7-/m0/s1
InChIKeyHBDXDPDVTIZRRU-ZETCQYMHSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512014
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171244734
(1S)-1-(5-chloro-3-pyridinyl)-2,2,2-trifluoroethanamine
CID 130655879
1,2-bis(3-bromo-5-chlorophenyl)ethane-1,2-diol
CID 139745260
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2,6-dibromophenol
CID 66510459
3-amino-3-(3-bromo-5-chlorophenyl)propan-1-ol
CID 130002447
(1R)-1-(3-bromo-5-chlorophenyl)butan-1-amine
CID 130706946
(1R)-1-(3,5-dichlorophenyl)-2,2-dimethylpropan-1-amine
CID 130777230
(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971920
(1S)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 56971921
(1R)-1-(3-bromo-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312309
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chlorobenzene
CID 107955839

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine (CID 130692112) is (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine is N[C@@H](c1cc(Cl)cc(Br)c1)C(F)(F)F.
What is the InChIKey of (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine?
The InChIKey is HBDXDPDVTIZRRU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H6BrClF3N/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3,7H,14H2/t7-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine?
(1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine has a molecular weight of 288.49 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 130692112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).