3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid

C12H14F2O3 — CID 117362075

IUPAC3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1c(F)cc(C(C)F)cc1CCC(=O)O
InChIInChI=1S/C12H14F2O3/c1-7(13)9-5-8(3-4-11(15)16)12(17-2)10(14)6-9/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeySJUJXWFZJJYAPJ-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.88
Rot. Bonds5

About 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid

3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid (PubChem CID 117362075) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
PubChem CID117362075
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1c(F)cc(C(C)F)cc1CCC(=O)O
InChIInChI=1S/C12H14F2O3/c1-7(13)9-5-8(3-4-11(15)16)12(17-2)10(14)6-9/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeySJUJXWFZJJYAPJ-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanal
CID 117328595
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
CID 117359967
3-(5-chlorosulfonyl-3-fluoro-2-methoxyphenyl)propanoic acid
CID 166000122
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
1-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]ethanol
CID 84681646
3-(5-bromo-2,4-difluoro-3-methoxyphenyl)propanoic acid
CID 117475612
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
CID 82265884
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid (CID 117362075) is 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid is COc1c(F)cc(C(C)F)cc1CCC(=O)O.
What is the InChIKey of 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid?
The InChIKey is SJUJXWFZJJYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-7(13)9-5-8(3-4-11(15)16)12(17-2)10(14)6-9/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid?
3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid has a molecular weight of 244.24 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 117362075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).