4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid

C12H14ClFO3 — CID 117406092

IUPAC4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1cc(Cl)c(F)c(CCCC(=O)O)c1
InChIInChI=1S/C12H14ClFO3/c1-17-7-8-5-9(3-2-4-11(15)16)12(14)10(13)6-8/h5-6H,2-4,7H2,1H3,(H,15,16)
InChIKeyZSXYODMEPXWCOO-UHFFFAOYSA-N
MW260.69 g/mol
LogP3.03
Rot. Bonds6

About 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid

4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid (PubChem CID 117406092) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
PubChem CID117406092
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1cc(Cl)c(F)c(CCCC(=O)O)c1
InChIInChI=1S/C12H14ClFO3/c1-17-7-8-5-9(3-2-4-11(15)16)12(14)10(13)6-8/h5-6H,2-4,7H2,1H3,(H,15,16)
InChIKeyZSXYODMEPXWCOO-UHFFFAOYSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]propan-1-ol
CID 117337281
4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butan-1-amine
CID 117366823
4-[2-fluoro-5-(methoxymethyl)phenyl]butanoic acid
CID 117325377
2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]ethanamine
CID 117310384
4-[2-fluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 117325374
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145
O-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]ethyl]hydroxylamine
CID 117339599
3-[3-chloro-4-(methoxymethyl)phenyl]propanoic acid
CID 117329480
2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoacetic acid
CID 117369028
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
1-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]ethyl]piperazine
CID 117462551

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid?
The IUPAC name of 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid (CID 117406092) is 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid is COCc1cc(Cl)c(F)c(CCCC(=O)O)c1.
What is the InChIKey of 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid?
The InChIKey is ZSXYODMEPXWCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-17-7-8-5-9(3-2-4-11(15)16)12(14)10(13)6-8/h5-6H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid?
4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid has a molecular weight of 260.69 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]butanoic acid is sourced from PubChem (CID 117406092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).