[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate

C15H17F3O3 — CID 20591362

IUPAC[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2ccc(OC(F)F)c(F)c2)CC1
InChIInChI=1S/C15H17F3O3/c1-9-2-4-10(5-3-9)14(19)20-11-6-7-13(12(16)8-11)21-15(17)18/h6-10,15H,2-5H2,1H3
InChIKeyADSOAUFLUBSZPO-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.16
Rot. Bonds4

About [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate

[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 20591362) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID20591362
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)Oc2ccc(OC(F)F)c(F)c2)CC1
InChIInChI=1S/C15H17F3O3/c1-9-2-4-10(5-3-9)14(19)20-11-6-7-13(12(16)8-11)21-15(17)18/h6-10,15H,2-5H2,1H3
InChIKeyADSOAUFLUBSZPO-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate 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

[4-(difluoromethoxy)-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591361
[4-(difluoromethoxy)-3-fluorophenyl] 4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 157098918
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 23391187
[4-(cyclopropanecarbonyloxy)-2-fluorophenyl]boronic acid
CID 174763005
(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866803
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534753
(3,4-difluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate;molecular hydrogen;(3,4,5-trifluorophenyl) 4-[(4-methylcyclohexyl)methyl]cyclohexane-1-carboxylate
CID 159773251
[9-methyl-7-(4-methylcyclohexanecarbonyl)oxy-9H-fluoren-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692784
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 122502276

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate (CID 20591362) is [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)Oc2ccc(OC(F)F)c(F)c2)CC1.
What is the InChIKey of [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is ADSOAUFLUBSZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-9-2-4-10(5-3-9)14(19)20-11-6-7-13(12(16)8-11)21-15(17)18/h6-10,15H,2-5H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate?
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 20591362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).