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

C12H17ClFNO2 — CID 42935494

IUPAC2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NCc1cccc(F)c1)C(=O)O.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-8(2)11(12(15)16)14-7-9-4-3-5-10(13)6-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
InChIKeyJTVBRWPYGVPFDI-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.45
Rot. Bonds5

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

2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride (PubChem CID 42935494) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
PubChem CID42935494
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Name2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(NCc1cccc(F)c1)C(=O)O.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-8(2)11(12(15)16)14-7-9-4-3-5-10(13)6-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H
InChIKeyJTVBRWPYGVPFDI-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

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CID 21714
2-(Benzylamino)acetic acid
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CID 2826778
N-Benzylglycine Hydrochloride
CID 2756624
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
(S)2-Benzylamino-3-mercapto-propionic acid
CID 11052950
2-Benzylamino-3-mercapto-propionic acid
CID 15366953
(2S)-2-(benzylamino)-3-hydroxypropanoic acid
CID 853606
Methyl 2-(benzylamino)propanoate
CID 426249
N-Benzyl-L-serine, methyl ester
CID 11790456

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride (CID 42935494) is 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride is CC(C)C(NCc1cccc(F)c1)C(=O)O.Cl.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is JTVBRWPYGVPFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2.ClH/c1-8(2)11(12(15)16)14-7-9-4-3-5-10(13)6-9;/h3-6,8,11,14H,7H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride?
2-[(3-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-[(3-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 42935494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).