(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride

C9H9BrCl2F3N — CID 171223347

IUPAC(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1Br
InChIInChI=1S/C9H8BrClF3N.ClH/c10-7-3-5(11)1-2-6(7)8(15)4-9(12,13)14;/h1-3,8H,4,15H2;1H/t8-;/m0./s1
InChIKeyOXBRNMAXOJFYNP-QRPNPIFTSA-N
MW338.98 g/mol
LogP4.48
Rot. Bonds2

About (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride

(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride (PubChem CID 171223347) has the molecular formula C9H9BrCl2F3N and a molecular weight of 338.98 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
PubChem CID171223347
Molecular FormulaC9H9BrCl2F3N
Molecular Weight338.98 g/mol
Exact Mass336.92
IUPAC Name(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1Br
InChIInChI=1S/C9H8BrClF3N.ClH/c10-7-3-5(11)1-2-6(7)8(15)4-9(12,13)14;/h1-3,8H,4,15H2;1H/t8-;/m0./s1
InChIKeyOXBRNMAXOJFYNP-QRPNPIFTSA-N
XLogP4.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.98
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2-bromo-5-chlorophenyl)-3,3,3-trifluoropropan-1-amine
CID 131294993
(1R)-1-(4-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 103694258
(1R)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171202089
(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313001
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
(1R)-1-(2-bromo-4-chlorophenyl)-3-fluoropropan-1-amine
CID 131362641
(1R)-1-(2-bromo-4-chlorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312306
(1R)-1-(2-bromophenyl)-3,3,3-trifluoropropan-1-amine
CID 97290639
(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
(1S)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 103692971
1-(2-bromo-4-chlorophenyl)-4-methylpentan-1-amine
CID 103947027

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride (CID 171223347) is (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1Br.
What is the InChIKey of (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
The InChIKey is OXBRNMAXOJFYNP-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H8BrClF3N.ClH/c10-7-3-5(11)1-2-6(7)8(15)4-9(12,13)14;/h1-3,8H,4,15H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride?
(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride has a molecular weight of 338.98 g/mol, XLogP of 4.48, 2 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-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171223347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).