2-[(3-fluorophenyl)methyl]hex-5-ynoic acid

C13H13FO2 — CID 79418723

IUPAC2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
SMILESC#CCCC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H13FO2/c1-2-3-6-11(13(15)16)8-10-5-4-7-12(14)9-10/h1,4-5,7,9,11H,3,6,8H2,(H,15,16)
InChIKeyICAMKTDAIFPDOV-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.48
Rot. Bonds5

About 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid

2-[(3-fluorophenyl)methyl]hex-5-ynoic acid (PubChem CID 79418723) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
PubChem CID79418723
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Name2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
SMILESC#CCCC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H13FO2/c1-2-3-6-11(13(15)16)8-10-5-4-7-12(14)9-10/h1,4-5,7,9,11H,3,6,8H2,(H,15,16)
InChIKeyICAMKTDAIFPDOV-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.48
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

(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490337
2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
1-(3-fluorophenyl)hex-5-yn-2-one
CID 63656709
(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid
CID 156884247
2-[(3-fluorophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422053
2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
CID 60793636
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid
CID 112641477

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid (CID 79418723) is 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid is C#CCCC(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid?
The InChIKey is ICAMKTDAIFPDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-2-3-6-11(13(15)16)8-10-5-4-7-12(14)9-10/h1,4-5,7,9,11H,3,6,8H2,(H,15,16).
What are the key properties of 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid?
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid has a molecular weight of 220.24 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]hex-5-ynoic acid is sourced from PubChem (CID 79418723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).