3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid

C12H15FO2 — CID 84677758

IUPAC3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C(C)F)cc1)C(=O)O
InChIInChI=1S/C12H15FO2/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeyMADFCDBANLKHGX-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.98
Rot. Bonds4

About 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid

3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid (PubChem CID 84677758) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
PubChem CID84677758
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C(C)F)cc1)C(=O)O
InChIInChI=1S/C12H15FO2/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeyMADFCDBANLKHGX-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84728609
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid
CID 146517373
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid
CID 166996996
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[4-(2-hydroxy-2-methylpropyl)phenyl]-2-methylpropanoic acid
CID 115112809
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid (CID 84677758) is 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(C(C)F)cc1)C(=O)O.
What is the InChIKey of 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid?
The InChIKey is MADFCDBANLKHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13/h3-6,8-9H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid?
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 84677758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).