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

C13H16ClFO2 — CID 107883000

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C13H16ClFO2/c1-8(2)5-10(13(16)17)6-9-3-4-11(14)12(15)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyPPGASZZWVNFEJG-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.77
Rot. Bonds5

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

2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid (PubChem CID 107883000) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
PubChem CID107883000
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(Cc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C13H16ClFO2/c1-8(2)5-10(13(16)17)6-9-3-4-11(14)12(15)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17)
InChIKeyPPGASZZWVNFEJG-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 107882988
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
3-(4-chloro-3-fluorophenyl)-2-fluoropropanoic acid
CID 130820068
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 11053116
(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 62717943
1-amino-2-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylpentan-3-one
CID 59670696
2-benzyl-4-methylpentanoic acid
CID 15416243
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
1-(4-chloro-3-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 114012691
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid (CID 107883000) is 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid is CC(C)CC(Cc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid?
The InChIKey is PPGASZZWVNFEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-8(2)5-10(13(16)17)6-9-3-4-11(14)12(15)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid?
2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid has a molecular weight of 258.72 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 107883000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).