4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid

C13H14ClFO2 — CID 82089060

IUPAC4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid
SMILESO=C(O)CC(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C13H14ClFO2/c14-11-2-1-3-12(15)10(11)6-9(7-13(16)17)8-4-5-8/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyPFMUPSDOPVLFNI-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.52
Rot. Bonds5

About 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid

4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid (PubChem CID 82089060) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid
PubChem CID82089060
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid
SMILESO=C(O)CC(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C13H14ClFO2/c14-11-2-1-3-12(15)10(11)6-9(7-13(16)17)8-4-5-8/h1-3,8-9H,4-7H2,(H,16,17)
InChIKeyPFMUPSDOPVLFNI-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-chloro-6-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117358615
2-(2-chloro-6-fluorophenyl)-1-cyclopropylethanamine
CID 61078474
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
5-(2-chloro-6-fluorophenyl)-3-hydroxypentanoic acid
CID 82086344
1-(2-chloro-6-fluorophenyl)-3-cyclopropylbutan-2-amine
CID 83153746
4-amino-5-(2-chloro-6-fluorophenyl)pentanoic acid
CID 62962230
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538
2-[(2-chloro-6-fluorophenyl)methylamino]butanedioic acid
CID 82364517
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306
3-(2-chloro-6-fluorophenyl)pentanedioic acid
CID 82132940
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane
CID 63016065
1-chloro-2-(2-chloro-3-cyclohexylpropyl)-3-fluorobenzene
CID 63517970

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid (CID 82089060) is 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid is O=C(O)CC(Cc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid?
The InChIKey is PFMUPSDOPVLFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-11-2-1-3-12(15)10(11)6-9(7-13(16)17)8-4-5-8/h1-3,8-9H,4-7H2,(H,16,17).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid?
4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid has a molecular weight of 256.70 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-3-cyclopropylbutanoic acid is sourced from PubChem (CID 82089060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).