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

C9H11BrClF2N — CID 171224706

IUPAC(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
SMILESCC[C@H](N)c1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C9H10BrF2N.ClH/c1-2-7(13)8-6(11)4-3-5(10)9(8)12;/h3-4,7H,2,13H2,1H3;1H/t7-;/m0./s1
InChIKeyWSRVPRLQLLVNSY-FJXQXJEOSA-N
MW286.55 g/mol
LogP3.56
Rot. Bonds2

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

(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride (PubChem CID 171224706) has the molecular formula C9H11BrClF2N and a molecular weight of 286.55 g/mol. Its IUPAC name is (1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
PubChem CID171224706
Molecular FormulaC9H11BrClF2N
Molecular Weight286.55 g/mol
Exact Mass284.97
IUPAC Name(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
SMILESCC[C@H](N)c1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C9H10BrF2N.ClH/c1-2-7(13)8-6(11)4-3-5(10)9(8)12;/h3-4,7H,2,13H2,1H3;1H/t7-;/m0./s1
InChIKeyWSRVPRLQLLVNSY-FJXQXJEOSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.55
LogP ≤ 53.56
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

1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(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
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160
(1R)-1-(3-chloro-2,6-difluorophenyl)propan-1-amine
CID 130713439
1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine
CID 106944684
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164
1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
CID 106942551
(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803
1-(3-bromo-2,6-difluorophenyl)-2-(2-methylphenyl)ethanamine
CID 106942346

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride (CID 171224706) is (1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride is CC[C@H](N)c1c(F)ccc(Br)c1F.Cl.
What is the InChIKey of (1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride?
The InChIKey is WSRVPRLQLLVNSY-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10BrF2N.ClH/c1-2-7(13)8-6(11)4-3-5(10)9(8)12;/h3-4,7H,2,13H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride?
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride has a molecular weight of 286.55 g/mol, XLogP of 3.56, 2 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)propan-1-amine;hydrochloride is sourced from PubChem (CID 171224706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).