(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride

C9H9BrClF4N — CID 171313079

IUPAC(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1c(F)cc(Br)cc1F
InChIInChI=1S/C9H8BrF4N.ClH/c10-4-1-5(11)9(6(12)2-4)7(15)3-8(13)14;/h1-2,7-8H,3,15H2;1H/t7-;/m0./s1
InChIKeyADKZNFWVAHPYCC-FJXQXJEOSA-N
MW322.53 g/mol
LogP3.80
Rot. Bonds3

About (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride

(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride (PubChem CID 171313079) has the molecular formula C9H9BrClF4N and a molecular weight of 322.53 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
PubChem CID171313079
Molecular FormulaC9H9BrClF4N
Molecular Weight322.53 g/mol
Exact Mass320.95
IUPAC Name(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1c(F)cc(Br)cc1F
InChIInChI=1S/C9H8BrF4N.ClH/c10-4-1-5(11)9(6(12)2-4)7(15)3-8(13)14;/h1-2,7-8H,3,15H2;1H/t7-;/m0./s1
InChIKeyADKZNFWVAHPYCC-FJXQXJEOSA-N
XLogP3.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(4-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 131315667
(2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)ethanol;hydrochloride
CID 171206728
(1R)-1-(3,5-dibromophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313945
(1R)-1-(4-bromo-2,6-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171206699
(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine
CID 171226270
(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171206711
(3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propan-1-ol
CID 131090979
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
1-(4-bromo-2,6-difluorophenyl)-2-cyclobutylethanamine
CID 115863908
1-(4-bromo-2,6-difluorophenyl)-3-ethylheptan-1-amine
CID 115806943
3-amino-3-(4-bromo-2,6-difluorophenyl)propanoic acid
CID 117449260

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride (CID 171313079) is (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)F)c1c(F)cc(Br)cc1F.
What is the InChIKey of (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The InChIKey is ADKZNFWVAHPYCC-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H8BrF4N.ClH/c10-4-1-5(11)9(6(12)2-4)7(15)3-8(13)14;/h1-2,7-8H,3,15H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride has a molecular weight of 322.53 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171313079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).