(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride

C10H14ClF2N — CID 171221503

IUPAC(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
SMILESCc1ccc([C@@H](N)CCF)c(F)c1.Cl
InChIInChI=1S/C10H13F2N.ClH/c1-7-2-3-8(9(12)6-7)10(13)4-5-11;/h2-3,6,10H,4-5,13H2,1H3;1H/t10-;/m0./s1
InChIKeyTWKCPJKRIOTGKZ-PPHPATTJSA-N
MW221.68 g/mol
LogP2.92
Rot. Bonds3

About (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride

(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride (PubChem CID 171221503) has the molecular formula C10H14ClF2N and a molecular weight of 221.68 g/mol. Its IUPAC name is (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
PubChem CID171221503
Molecular FormulaC10H14ClF2N
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
SMILESCc1ccc([C@@H](N)CCF)c(F)c1.Cl
InChIInChI=1S/C10H13F2N.ClH/c1-7-2-3-8(9(12)6-7)10(13)4-5-11;/h2-3,6,10H,4-5,13H2,1H3;1H/t10-;/m0./s1
InChIKeyTWKCPJKRIOTGKZ-PPHPATTJSA-N
XLogP2.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(2-fluoro-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221484
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171221516
1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
(1R)-1-(2,4-difluorophenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171199037
(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171202134
1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 105037331
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236
(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171259899
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propan-1-ol;hydrochloride
CID 171204045

Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride (CID 171221503) is (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride is Cc1ccc([C@@H](N)CCF)c(F)c1.Cl.
What is the InChIKey of (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride?
The InChIKey is TWKCPJKRIOTGKZ-PPHPATTJSA-N. The full InChI is InChI=1S/C10H13F2N.ClH/c1-7-2-3-8(9(12)6-7)10(13)4-5-11;/h2-3,6,10H,4-5,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride?
(1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride has a molecular weight of 221.68 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171221503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).