4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid

C14H13F3O3 — CID 156628403

IUPAC4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid
SMILESC=CC(CCC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O3/c1-2-9(5-8-12(18)19)13(20)10-3-6-11(7-4-10)14(15,16)17/h2-4,6-7,9H,1,5,8H2,(H,18,19)
InChIKeySVRBVXXMNKUFHB-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.56
Rot. Bonds6

About 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid

4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid (PubChem CID 156628403) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid
PubChem CID156628403
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid
SMILESC=CC(CCC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O3/c1-2-9(5-8-12(18)19)13(20)10-3-6-11(7-4-10)14(15,16)17/h2-4,6-7,9H,1,5,8H2,(H,18,19)
InChIKeySVRBVXXMNKUFHB-UHFFFAOYSA-N
XLogP3.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
CID 162536715
2-[prop-2-enyl-[4-(trifluoromethyl)benzoyl]amino]acetic acid
CID 79264072
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone
CID 155932133
3-[4-(trifluoromethyl)anilino]propanoic acid
CID 28897348
4-[2-methyl-4-(trifluoromethyl)phenyl]-5-oxoheptanoic acid
CID 134279069
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
4-amino-5-(4-fluorophenyl)-5-oxopentanoic acid
CID 82348060
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid?
The IUPAC name of 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid (CID 156628403) is 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid is C=CC(CCC(=O)O)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid?
The InChIKey is SVRBVXXMNKUFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c1-2-9(5-8-12(18)19)13(20)10-3-6-11(7-4-10)14(15,16)17/h2-4,6-7,9H,1,5,8H2,(H,18,19).
What are the key properties of 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid?
4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid has a molecular weight of 286.25 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)benzoyl]hex-5-enoic acid is sourced from PubChem (CID 156628403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).