2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid

C12H14ClFO3 — CID 83043073

IUPAC2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO3/c1-2-3-8(12(16)17)11(15)7-4-5-9(13)10(14)6-7/h4-6,8,11,15H,2-3H2,1H3,(H,16,17)
InChIKeyPNMXPNDXSRPEAH-UHFFFAOYSA-N
MW260.69 g/mol
LogP3.01
Rot. Bonds5

About 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid

2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid (PubChem CID 83043073) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
PubChem CID83043073
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFO3/c1-2-3-8(12(16)17)11(15)7-4-5-9(13)10(14)6-7/h4-6,8,11,15H,2-3H2,1H3,(H,16,17)
InChIKeyPNMXPNDXSRPEAH-UHFFFAOYSA-N
XLogP3.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 114454680
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid
CID 83043577
2-(4-chloro-3-fluorophenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 76742081
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]butanenitrile
CID 79132214
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid
CID 120606652

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid (CID 83043073) is 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid is CCCC(C(=O)O)C(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid?
The InChIKey is PNMXPNDXSRPEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-2-3-8(12(16)17)11(15)7-4-5-9(13)10(14)6-7/h4-6,8,11,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid?
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid has a molecular weight of 260.69 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid is sourced from PubChem (CID 83043073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).