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

C12H13BrF3N — CID 171226771

IUPAC(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
SMILESN[C@@H](CC1CC1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3N/c13-10-4-3-8(12(14,15)16)6-9(10)11(17)5-7-1-2-7/h3-4,6-7,11H,1-2,5,17H2/t11-/m0/s1
InChIKeyPGGRJWKWESJSDQ-NSHDSACASA-N
MW308.14 g/mol
LogP4.27
Rot. Bonds3

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

(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine (PubChem CID 171226771) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine.

Molecular Properties

Compound Name(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
PubChem CID171226771
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
SMILESN[C@@H](CC1CC1)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H13BrF3N/c13-10-4-3-8(12(14,15)16)6-9(10)11(17)5-7-1-2-7/h3-4,6-7,11H,1-2,5,17H2/t11-/m0/s1
InChIKeyPGGRJWKWESJSDQ-NSHDSACASA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine
CID 115846640
(1R)-2-cyclopropyl-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 171209533
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 45281893
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
[1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclobutylethyl]hydrazine
CID 105310132
[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethanamine
CID 43825557
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207213
N-[1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]propan-1-amine
CID 104986363
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799
(1S,2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclopentylethanol
CID 171263148

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine?
The IUPAC name of (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine (CID 171226771) is (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine.
What is the SMILES notation for (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine?
The canonical SMILES for (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine is N[C@@H](CC1CC1)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine?
The InChIKey is PGGRJWKWESJSDQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrF3N/c13-10-4-3-8(12(14,15)16)6-9(10)11(17)5-7-1-2-7/h3-4,6-7,11H,1-2,5,17H2/t11-/m0/s1.
What are the key properties of (1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine?
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine has a molecular weight of 308.14 g/mol, XLogP of 4.27, 3 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-cyclopropylethanamine is sourced from PubChem (CID 171226771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).