2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid

C13H16ClFO2 — CID 103047305

IUPAC2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(Cc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C13H16ClFO2/c1-3-6-13(2,12(16)17)8-9-7-10(14)4-5-11(9)15/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)
InChIKeySFRKBLKLLXULMP-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.91
Rot. Bonds5

About 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid

2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid (PubChem CID 103047305) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
PubChem CID103047305
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(Cc1cc(Cl)ccc1F)C(=O)O
InChIInChI=1S/C13H16ClFO2/c1-3-6-13(2,12(16)17)8-9-7-10(14)4-5-11(9)15/h4-5,7H,3,6,8H2,1-2H3,(H,16,17)
InChIKeySFRKBLKLLXULMP-UHFFFAOYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2,5-dichlorophenyl)methyl]-2-methylpentanoic acid
CID 65316987
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylpentanoic acid
CID 79580228
2-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentanoic acid
CID 107883005
2-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 62738371
2-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
CID 103050181
2-(aminomethyl)-2-[(5-chloro-2-fluorophenyl)methyl]pentan-1-ol
CID 106506364
1-(5-chloro-2-fluorophenyl)-2-phenylpentan-2-amine
CID 103047860
2-[(5-chloro-2-nitrophenyl)methyl]-2-methylbutanoic acid
CID 79580401
3-(5-chloro-2-fluorophenyl)-2-hydroxy-2-methylpropanal
CID 103047679
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
CID 62739730

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid (CID 103047305) is 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid is CCCC(C)(Cc1cc(Cl)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid?
The InChIKey is SFRKBLKLLXULMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-3-6-13(2,12(16)17)8-9-7-10(14)4-5-11(9)15/h4-5,7H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid?
2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid has a molecular weight of 258.72 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid is sourced from PubChem (CID 103047305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).