3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid

C13H14ClFO2 — CID 170499953

IUPAC3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C=CCCCl)cc1F
InChIInChI=1S/C13H14ClFO2/c14-8-2-1-3-10-4-5-11(12(15)9-10)6-7-13(16)17/h1,3-5,9H,2,6-8H2,(H,16,17)
InChIKeyFUSZKTAFVWXVMQ-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.48
Rot. Bonds6

About 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid

3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid (PubChem CID 170499953) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid
PubChem CID170499953
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C=CCCCl)cc1F
InChIInChI=1S/C13H14ClFO2/c14-8-2-1-3-10-4-5-11(12(15)9-10)6-7-13(16)17/h1,3-5,9H,2,6-8H2,(H,16,17)
InChIKeyFUSZKTAFVWXVMQ-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-azidoprop-1-enyl)-2-fluorophenyl]propanoic acid
CID 169462522
3-[2-fluoro-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169479605
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360
N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-enyl]acetamide
CID 170488498
5-(4-fluoro-3-methylphenyl)pent-4-enoic acid
CID 171372503
3-(2-fluoro-4-iodophenyl)propanoic acid
CID 91883071
[4-(3-chloroprop-1-enyl)-2-fluorophenyl]methanol
CID 169477235
2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
CID 170477059
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
CID 95453750
5-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-enoic acid
CID 171372582
2-[2-fluoro-5-[(E)-pent-1-enyl]phenyl]acetic acid
CID 78325099

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid (CID 170499953) is 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(C=CCCCl)cc1F.
What is the InChIKey of 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid?
The InChIKey is FUSZKTAFVWXVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-8-2-1-3-10-4-5-11(12(15)9-10)6-7-13(16)17/h1,3-5,9H,2,6-8H2,(H,16,17).
What are the key properties of 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid?
3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid has a molecular weight of 256.70 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobut-1-enyl)-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 170499953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).