2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid

C12H14ClFO3 — CID 114454680

IUPAC2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H14ClFO3/c1-2-3-10(12(16)17)11(15)7-4-8(13)6-9(14)5-7/h4-6,10-11,15H,2-3H2,1H3,(H,16,17)
InChIKeyGWDNYHHACPQAQU-UHFFFAOYSA-N
MW260.69 g/mol
LogP3.01
Rot. Bonds5

About 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid

2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid (PubChem CID 114454680) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
PubChem CID114454680
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid
SMILESCCCC(C(=O)O)C(O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H14ClFO3/c1-2-3-10(12(16)17)11(15)7-4-8(13)6-9(14)5-7/h4-6,10-11,15H,2-3H2,1H3,(H,16,17)
InChIKeyGWDNYHHACPQAQU-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

ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pentanoic acid
CID 83043073
2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
CID 114453626
N-[4-(3-chloro-5-fluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882627
(1S)-1-(3-chloro-5-fluorophenyl)butan-1-amine
CID 131091213
2-(aminomethyl)-1-(3-chloro-5-fluorophenyl)butan-1-ol
CID 114455038
6-chloro-2-(3-chloro-5-fluorophenyl)hexanoic acid
CID 139342341
2-chloro-N-[1-(3-chloro-5-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 146098485
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
1-(3-chloro-5-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 114454141
2-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]pentanoic acid
CID 83042561
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 114455019

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid?
The IUPAC name of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid (CID 114454680) is 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid.
What is the SMILES notation for 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid?
The canonical SMILES for 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid is CCCC(C(=O)O)C(O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid?
The InChIKey is GWDNYHHACPQAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-2-3-10(12(16)17)11(15)7-4-8(13)6-9(14)5-7/h4-6,10-11,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid?
2-[(3-chloro-5-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-[(3-chloro-5-fluorophenyl)-hydroxymethyl]pentanoic acid is sourced from PubChem (CID 114454680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).