2-[(4-fluorophenyl)methyl]hept-5-ynoic acid

C14H15FO2 — CID 104808847

IUPAC2-[(4-fluorophenyl)methyl]hept-5-ynoic acid
SMILESCC#CCCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H15FO2/c1-2-3-4-5-12(14(16)17)10-11-6-8-13(15)9-7-11/h6-9,12H,4-5,10H2,1H3,(H,16,17)
InChIKeyIJXXSTCEEIIEKY-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.87
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid

2-[(4-fluorophenyl)methyl]hept-5-ynoic acid (PubChem CID 104808847) has the molecular formula C14H15FO2 and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]hept-5-ynoic acid
PubChem CID104808847
Molecular FormulaC14H15FO2
Molecular Weight234.27 g/mol
Exact Mass234.11
IUPAC Name2-[(4-fluorophenyl)methyl]hept-5-ynoic acid
SMILESCC#CCCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H15FO2/c1-2-3-4-5-12(14(16)17)10-11-6-8-13(15)9-7-11/h6-9,12H,4-5,10H2,1H3,(H,16,17)
InChIKeyIJXXSTCEEIIEKY-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
CID 79419187
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
CID 79418942
2-[(4-fluorophenyl)methyl]hept-6-enoic acid
CID 79418629
2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
(2S,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid;(2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-4-oxohexanoic acid
CID 161210604
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid (CID 104808847) is 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid is CC#CCCC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid?
The InChIKey is IJXXSTCEEIIEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO2/c1-2-3-4-5-12(14(16)17)10-11-6-8-13(15)9-7-11/h6-9,12H,4-5,10H2,1H3,(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid?
2-[(4-fluorophenyl)methyl]hept-5-ynoic acid has a molecular weight of 234.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]hept-5-ynoic acid is sourced from PubChem (CID 104808847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).