5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid

C13H14ClFO2 — CID 58110139

IUPAC5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid
SMILESC=C(CCl)CCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H14ClFO2/c1-9(8-14)2-7-12(13(16)17)10-3-5-11(15)6-4-10/h3-6,12H,1-2,7-8H2,(H,16,17)
InChIKeyYTNLHGZCYNIAAC-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.57
Rot. Bonds6

About 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid

5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid (PubChem CID 58110139) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid
PubChem CID58110139
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Name5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid
SMILESC=C(CCl)CCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H14ClFO2/c1-9(8-14)2-7-12(13(16)17)10-3-5-11(15)6-4-10/h3-6,12H,1-2,7-8H2,(H,16,17)
InChIKeyYTNLHGZCYNIAAC-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 112517412
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
2-(4-fluorophenyl)heptanoic acid
CID 79435490
2-(4-fluorophenyl)hex-5-ynoic acid
CID 79434370
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)-4-(3-methylbutoxy)butanoic acid
CID 79434045
3-(carboxyamino)-2-(4-fluorophenyl)propanoic acid
CID 155055621
4-(4-fluorophenyl)-5-methoxy-5-oxopentanoic acid
CID 141006930
4-chloro-2-(3,5-difluorophenyl)butanoic acid
CID 90987442
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid?
The IUPAC name of 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid (CID 58110139) is 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid.
What is the SMILES notation for 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid?
The canonical SMILES for 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid is C=C(CCl)CCC(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid?
The InChIKey is YTNLHGZCYNIAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c1-9(8-14)2-7-12(13(16)17)10-3-5-11(15)6-4-10/h3-6,12H,1-2,7-8H2,(H,16,17).
What are the key properties of 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid?
5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid has a molecular weight of 256.70 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-fluorophenyl)hex-5-enoic acid is sourced from PubChem (CID 58110139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).