[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate

C16H17F5O2 — CID 54148519

IUPAC[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)Oc2cc(F)c(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C16H17F5O2/c1-2-9-3-5-10(6-4-9)15(22)23-11-7-12(17)14(13(18)8-11)16(19,20)21/h7-10H,2-6H2,1H3
InChIKeyOGBMIFYVOFGRGE-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.11
Rot. Bonds3

About [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate

[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 54148519) has the molecular formula C16H17F5O2 and a molecular weight of 336.30 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
PubChem CID54148519
Molecular FormulaC16H17F5O2
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)Oc2cc(F)c(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C16H17F5O2/c1-2-9-3-5-10(6-4-9)15(22)23-11-7-12(17)14(13(18)8-11)16(19,20)21/h7-10H,2-6H2,1H3
InChIKeyOGBMIFYVOFGRGE-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54263129
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 59246870
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 23391187
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869881
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868816
(2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 139638411

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate (CID 54148519) is [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=O)Oc2cc(F)c(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is OGBMIFYVOFGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O2/c1-2-9-3-5-10(6-4-9)15(22)23-11-7-12(17)14(13(18)8-11)16(19,20)21/h7-10H,2-6H2,1H3.
What are the key properties of [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate?
[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 54148519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).