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

C9H10BrCl2F2N — CID 171313001

IUPAC(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1ccc(Cl)cc1Br
InChIInChI=1S/C9H9BrClF2N.ClH/c10-7-3-5(11)1-2-6(7)8(14)4-9(12)13;/h1-3,8-9H,4,14H2;1H/t8-;/m0./s1
InChIKeyXWTFRCJVCRMIEA-QRPNPIFTSA-N
MW320.99 g/mol
LogP4.18
Rot. Bonds3

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

(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride (PubChem CID 171313001) has the molecular formula C9H10BrCl2F2N and a molecular weight of 320.99 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
PubChem CID171313001
Molecular FormulaC9H10BrCl2F2N
Molecular Weight320.99 g/mol
Exact Mass318.93
IUPAC Name(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1ccc(Cl)cc1Br
InChIInChI=1S/C9H9BrClF2N.ClH/c10-7-3-5(11)1-2-6(7)8(14)4-9(12)13;/h1-3,8-9H,4,14H2;1H/t8-;/m0./s1
InChIKeyXWTFRCJVCRMIEA-QRPNPIFTSA-N
XLogP4.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.99
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2,4-dichlorophenyl)-3,3-difluoropropan-1-amine
CID 131456103
(1R)-1-(4-chloro-2-methylphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313878
(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropan-1-amine
CID 131494650
(1S)-1-(5-chloro-2-fluorophenyl)-3,3-difluoropropan-1-amine
CID 131514885
(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171223347
(1R)-1-(2-bromo-4-chlorophenyl)-3-fluoropropan-1-amine
CID 131362641
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
CID 171313952
1-(2-bromo-4-chlorophenyl)-4-methylpentan-1-amine
CID 103947027
(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 103692971
(1S)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride (CID 171313001) is (1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)F)c1ccc(Cl)cc1Br.
What is the InChIKey of (1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The InChIKey is XWTFRCJVCRMIEA-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9BrClF2N.ClH/c10-7-3-5(11)1-2-6(7)8(14)4-9(12)13;/h1-3,8-9H,4,14H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride has a molecular weight of 320.99 g/mol, XLogP of 4.18, 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-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171313001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).