(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid

C13H15FO2 — CID 146517373

IUPAC(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid
SMILESC=C[C@@H](Cc1ccc(C(C)F)cc1)C(=O)O
InChIInChI=1S/C13H15FO2/c1-3-11(13(15)16)8-10-4-6-12(7-5-10)9(2)14/h3-7,9,11H,1,8H2,2H3,(H,15,16)/t9?,11-/m0/s1
InChIKeyHRUVZCHBJAYJPL-UMJHXOGRSA-N
MW222.26 g/mol
LogP3.15
Rot. Bonds5

About (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid

(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid (PubChem CID 146517373) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid
PubChem CID146517373
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid
SMILESC=C[C@@H](Cc1ccc(C(C)F)cc1)C(=O)O
InChIInChI=1S/C13H15FO2/c1-3-11(13(15)16)8-10-4-6-12(7-5-10)9(2)14/h3-7,9,11H,1,8H2,2H3,(H,15,16)/t9?,11-/m0/s1
InChIKeyHRUVZCHBJAYJPL-UMJHXOGRSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84728609
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-benzylbut-3-enoyl chloride
CID 11287032
2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid
CID 77463853
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid?
The IUPAC name of (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid (CID 146517373) is (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid.
What is the SMILES notation for (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid?
The canonical SMILES for (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid is C=C[C@@H](Cc1ccc(C(C)F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid?
The InChIKey is HRUVZCHBJAYJPL-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H15FO2/c1-3-11(13(15)16)8-10-4-6-12(7-5-10)9(2)14/h3-7,9,11H,1,8H2,2H3,(H,15,16)/t9?,11-/m0/s1.
What are the key properties of (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid?
(2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid has a molecular weight of 222.26 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(1-fluoroethyl)phenyl]methyl]but-3-enoic acid is sourced from PubChem (CID 146517373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).