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

C12H14ClFO2 — CID 102616919

IUPAC2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFO2/c1-3-12(2,11(15)16)7-8-6-9(14)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyLQNUFGOUHLOMBU-UHFFFAOYSA-N
MW244.69 g/mol
LogP3.52
Rot. Bonds4

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

2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid (PubChem CID 102616919) has the molecular formula C12H14ClFO2 and a molecular weight of 244.69 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
PubChem CID102616919
Molecular FormulaC12H14ClFO2
Molecular Weight244.69 g/mol
Exact Mass244.07
IUPAC Name2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFO2/c1-3-12(2,11(15)16)7-8-6-9(14)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyLQNUFGOUHLOMBU-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510
3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
CID 96600920
2-[(2,5-dichlorophenyl)methyl]-2-methylpentanoic acid
CID 65316987
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443722
1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
CID 102621280
1-(2-chloro-5-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 102617543
2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 102615305
3-amino-1-(2-chloro-5-fluorophenyl)-3-phenylbutan-2-one
CID 102622094
2-[(2-chloro-5-fluorophenyl)methyl]-2-phenylbutan-1-ol
CID 102621164
4-[1-(2-chloro-5-fluorophenyl)-2-hydroxypropan-2-yl]phenol
CID 102617435
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 102615124

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid (CID 102616919) is 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid is CCC(C)(Cc1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid?
The InChIKey is LQNUFGOUHLOMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO2/c1-3-12(2,11(15)16)7-8-6-9(14)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid?
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid has a molecular weight of 244.69 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 102616919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).