2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid

C13H17ClFNO2 — CID 81145122

IUPAC2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-8(2)5-12(13(17)18)16-7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18)
InChIKeyMCACJJKAKVBYAF-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.07
Rot. Bonds6

About 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid

2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid (PubChem CID 81145122) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
PubChem CID81145122
Molecular FormulaC13H17ClFNO2
Molecular Weight273.74 g/mol
Exact Mass273.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H17ClFNO2/c1-8(2)5-12(13(17)18)16-7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18)
InChIKeyMCACJJKAKVBYAF-UHFFFAOYSA-N
XLogP3.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylamino]butanoic acid
CID 64669963
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
4-methyl-2-[(3,4,5-trifluorophenyl)methylamino]pentanoic acid
CID 55146013
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid (CID 81145122) is 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is MCACJJKAKVBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-8(2)5-12(13(17)18)16-7-9-3-4-11(15)10(14)6-9/h3-4,6,8,12,16H,5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid?
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 273.74 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 81145122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).