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

C15H17F3O3 — CID 91730314

IUPACcyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCC2CCCCC2)c1F
InChIInChI=1S/C15H17F3O3/c1-20-14-12(17)10(7-11(16)13(14)18)15(19)21-8-9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3
InChIKeyCOWLDMAWAGENJZ-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.85
Rot. Bonds4

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

cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730314) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Namecyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730314
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Namecyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCC2CCCCC2)c1F
InChIInChI=1S/C15H17F3O3/c1-20-14-12(17)10(7-11(16)13(14)18)15(19)21-8-9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3
InChIKeyCOWLDMAWAGENJZ-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2,4,5-Trifluoro-3-methoxybenzoic acid
CID 2733970

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate (CID 91730314) is cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OCC2CCCCC2)c1F.
What is the InChIKey of cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is COWLDMAWAGENJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-20-14-12(17)10(7-11(16)13(14)18)15(19)21-8-9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3.
What are the key properties of cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate?
cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 302.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).