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

C9H9BrClF4N — CID 171313035

IUPAC(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1c(F)ccc(Br)c1F
InChIInChI=1S/C9H8BrF4N.ClH/c10-4-1-2-5(11)8(9(4)14)6(15)3-7(12)13;/h1-2,6-7H,3,15H2;1H/t6-;/m0./s1
InChIKeyDLDPGYFMGMRDIF-RGMNGODLSA-N
MW322.53 g/mol
LogP3.80
Rot. Bonds3

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

(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride (PubChem CID 171313035) has the molecular formula C9H9BrClF4N and a molecular weight of 322.53 g/mol. Its IUPAC name is (1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
PubChem CID171313035
Molecular FormulaC9H9BrClF4N
Molecular Weight322.53 g/mol
Exact Mass320.95
IUPAC Name(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)F)c1c(F)ccc(Br)c1F
InChIInChI=1S/C9H8BrF4N.ClH/c10-4-1-2-5(11)8(9(4)14)6(15)3-7(12)13;/h1-2,6-7H,3,15H2;1H/t6-;/m0./s1
InChIKeyDLDPGYFMGMRDIF-RGMNGODLSA-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

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine
CID 106944608
(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313079
1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine
CID 106944684
1-(3-bromo-2,6-difluorophenyl)-2-phenoxyethanamine
CID 106942398
1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
CID 106942551
(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171224707

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride (CID 171313035) is (1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)F)c1c(F)ccc(Br)c1F.
What is the InChIKey of (1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
The InChIKey is DLDPGYFMGMRDIF-RGMNGODLSA-N. The full InChI is InChI=1S/C9H8BrF4N.ClH/c10-4-1-2-5(11)8(9(4)14)6(15)3-7(12)13;/h1-2,6-7H,3,15H2;1H/t6-;/m0./s1.
What are the key properties of (1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride?
(1S)-1-(3-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-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171313035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).