2-(4-fluorophenyl)hex-5-ynoic acid

C12H11FO2 — CID 79434370

IUPAC2-(4-fluorophenyl)hex-5-ynoic acid
SMILESC#CCCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H11FO2/c1-2-3-4-11(12(14)15)9-5-7-10(13)8-6-9/h1,5-8,11H,3-4H2,(H,14,15)
InChIKeyQISIDBZFCNXEMH-UHFFFAOYSA-N
MW206.22 g/mol
LogP2.41
Rot. Bonds4

About 2-(4-fluorophenyl)hex-5-ynoic acid

2-(4-fluorophenyl)hex-5-ynoic acid (PubChem CID 79434370) has the molecular formula C12H11FO2 and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-(4-fluorophenyl)hex-5-ynoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)hex-5-ynoic acid
PubChem CID79434370
Molecular FormulaC12H11FO2
Molecular Weight206.22 g/mol
Exact Mass206.07
IUPAC Name2-(4-fluorophenyl)hex-5-ynoic acid
SMILESC#CCCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H11FO2/c1-2-3-4-11(12(14)15)9-5-7-10(13)8-6-9/h1,5-8,11H,3-4H2,(H,14,15)
InChIKeyQISIDBZFCNXEMH-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenylhept-6-ynoic acid
CID 81008410
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-(4-fluorophenyl)nonanoic acid
CID 79434490
4-ethoxy-2-(4-fluorophenyl)butanoic acid
CID 79434800
2-(4-fluorophenyl)-4-phenylsulfanylbutanoic acid
CID 79435489
2-(4-fluorophenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112517412
2-(4-fluorophenyl)-4-(3-methylbutoxy)butanoic acid
CID 79434045
5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid
CID 58110139
3-(carboxyamino)-2-(4-fluorophenyl)propanoic acid
CID 155055621
2-(4-fluorophenyl)-5-phenylpent-4-ynoic acid
CID 79434382
3-ethoxy-2-(4-fluorophenyl)propanoic acid
CID 103984158

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)hex-5-ynoic acid?
The IUPAC name of 2-(4-fluorophenyl)hex-5-ynoic acid (CID 79434370) is 2-(4-fluorophenyl)hex-5-ynoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)hex-5-ynoic acid?
The canonical SMILES for 2-(4-fluorophenyl)hex-5-ynoic acid is C#CCCC(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)hex-5-ynoic acid?
The InChIKey is QISIDBZFCNXEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO2/c1-2-3-4-11(12(14)15)9-5-7-10(13)8-6-9/h1,5-8,11H,3-4H2,(H,14,15).
What are the key properties of 2-(4-fluorophenyl)hex-5-ynoic acid?
2-(4-fluorophenyl)hex-5-ynoic acid has a molecular weight of 206.22 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)hex-5-ynoic acid is sourced from PubChem (CID 79434370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).