2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride

C12H17ClFNO2 — CID 163331541

IUPAC2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NCc1ccccc1F)C(=O)O.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-8(2)11(12(15)16)14-7-9-5-3-4-6-10(9)13;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
InChIKeyOQGHCWUYXBSGNV-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.45
Rot. Bonds5

About 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride

2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride (PubChem CID 163331541) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
PubChem CID163331541
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Name2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NCc1ccccc1F)C(=O)O.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-8(2)11(12(15)16)14-7-9-5-3-4-6-10(9)13;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
InChIKeyOQGHCWUYXBSGNV-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
CID 112606709
ethyl 2-[(2-fluorophenyl)methylamino]-3-methylbutanoate
CID 86789377
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid
CID 66419829
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
CID 68815908

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride (CID 163331541) is 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride is CC(C)C(NCc1ccccc1F)C(=O)O.Cl.
What is the InChIKey of 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is OQGHCWUYXBSGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2.ClH/c1-8(2)11(12(15)16)14-7-9-5-3-4-6-10(9)13;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride has a molecular weight of 261.72 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 163331541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).