cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate

C14H15F3O3 — CID 91730395

IUPACcyclohexyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OC2CCCCC2)c1F
InChIInChI=1S/C14H15F3O3/c1-19-13-11(16)9(7-10(15)12(13)17)14(18)20-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyWAYLDBHJMAOIIS-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.60
Rot. Bonds3

About cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate

cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730395) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Namecyclohexyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730395
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Namecyclohexyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OC2CCCCC2)c1F
InChIInChI=1S/C14H15F3O3/c1-19-13-11(16)9(7-10(15)12(13)17)14(18)20-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyWAYLDBHJMAOIIS-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate 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

3-Phenoxybenzoic acid
CID 19539
3-Methoxybenzoic Acid
CID 11461
4-Fluoro-3-phenoxybenzoic acid
CID 157032
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
Cresentyl
CID 69193
4-Fluoro-3-phenoxybenzaldehyde
CID 110068
1-(3-(Phenylmethoxy)phenyl)ethan-1-one
CID 98689
3-Acetylphenyl benzoate
CID 266111
3-Isopropoxybenzoic acid
CID 586709
3-(Heptyloxy)benzoic acid
CID 14368760
3-((4-Fluorobenzyl)oxy)benzaldehyde
CID 735483

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate (CID 91730395) is cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OC2CCCCC2)c1F.
What is the InChIKey of cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is WAYLDBHJMAOIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3/c1-19-13-11(16)9(7-10(15)12(13)17)14(18)20-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3.
What are the key properties of cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate?
cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 288.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).