(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine

C8H5BrF5N — CID 66511938

IUPAC(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(F)c(F)cc1Br)C(F)(F)F
InChIInChI=1S/C8H5BrF5N/c9-4-2-6(11)5(10)1-3(4)7(15)8(12,13)14/h1-2,7H,15H2/t7-/m0/s1
InChIKeyNZKZJUQEJFFHSB-ZETCQYMHSA-N
MW290.03 g/mol
LogP3.29
Rot. Bonds1

About (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine

(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine (PubChem CID 66511938) has the molecular formula C8H5BrF5N and a molecular weight of 290.03 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine
PubChem CID66511938
Molecular FormulaC8H5BrF5N
Molecular Weight290.03 g/mol
Exact Mass288.95
IUPAC Name(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine
SMILESN[C@@H](c1cc(F)c(F)cc1Br)C(F)(F)F
InChIInChI=1S/C8H5BrF5N/c9-4-2-6(11)5(10)1-3(4)7(15)8(12,13)14/h1-2,7H,15H2/t7-/m0/s1
InChIKeyNZKZJUQEJFFHSB-ZETCQYMHSA-N
XLogP3.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.03
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-4-fluorophenyl)-2,2,2-trifluoroethanamine
CID 51358639
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
(1R)-1-(2-bromo-5-chlorophenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240921
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303
1-(2-bromo-4,5-difluorophenyl)prop-2-yn-1-amine
CID 130543156
(1R)-1-(4-bromofuran-3-yl)-2,2,2-trifluoroethanamine
CID 130655112
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-chloro-4-fluorophenol
CID 66511183
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-5-methylphenol
CID 66511370
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4,6-difluoroaniline
CID 66511440
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-3,5-difluoroaniline
CID 66511460
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine (CID 66511938) is (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine is N[C@@H](c1cc(F)c(F)cc1Br)C(F)(F)F.
What is the InChIKey of (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine?
The InChIKey is NZKZJUQEJFFHSB-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H5BrF5N/c9-4-2-6(11)5(10)1-3(4)7(15)8(12,13)14/h1-2,7H,15H2/t7-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine?
(1S)-1-(2-bromo-4,5-difluorophenyl)-2,2,2-trifluoroethanamine has a molecular weight of 290.03 g/mol, XLogP of 3.29, 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-4,5-difluorophenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66511938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).