(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride

C9H11BrClF2N — CID 171204956

IUPAC(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride
SMILESCc1cc(Br)cc([C@H](N)CF)c1F.Cl
InChIInChI=1S/C9H10BrF2N.ClH/c1-5-2-6(10)3-7(9(5)12)8(13)4-11;/h2-3,8H,4,13H2,1H3;1H/t8-;/m1./s1
InChIKeyAGDXYYNEZVCWHA-DDWIOCJRSA-N
MW286.55 g/mol
LogP3.29
Rot. Bonds2

About (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride

(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride (PubChem CID 171204956) has the molecular formula C9H11BrClF2N and a molecular weight of 286.55 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride
PubChem CID171204956
Molecular FormulaC9H11BrClF2N
Molecular Weight286.55 g/mol
Exact Mass284.97
IUPAC Name(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride
SMILESCc1cc(Br)cc([C@H](N)CF)c1F.Cl
InChIInChI=1S/C9H10BrF2N.ClH/c1-5-2-6(10)3-7(9(5)12)8(13)4-11;/h2-3,8H,4,13H2,1H3;1H/t8-;/m1./s1
InChIKeyAGDXYYNEZVCWHA-DDWIOCJRSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130731681
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutan-1-amine
CID 171204972
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butane-1,4-diamine
CID 171224532
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine
CID 171204961
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
5-bromo-1-(1-bromoethyl)-2-fluoro-3-methylbenzene
CID 130140651
(S)-(5-bromo-2-fluoro-3-methylphenyl)-cyclopentylmethanamine;hydrochloride
CID 171224555
(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171204986
(1S)-2-fluoro-1-(2-fluoro-3-methylphenyl)ethanamine
CID 125426218
(S)-(5-bromo-2-fluoro-3-methylphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171204988
(1R)-1-(2,5-dibromophenyl)-2-fluoroethanamine;hydrochloride
CID 171235024

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride (CID 171204956) is (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride is Cc1cc(Br)cc([C@H](N)CF)c1F.Cl.
What is the InChIKey of (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride?
The InChIKey is AGDXYYNEZVCWHA-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H10BrF2N.ClH/c1-5-2-6(10)3-7(9(5)12)8(13)4-11;/h2-3,8H,4,13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride?
(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride has a molecular weight of 286.55 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-fluoroethanamine;hydrochloride is sourced from PubChem (CID 171204956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).