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

C22H21F5O2 — CID 54263129

IUPAC[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)Oc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H21F5O2/c1-2-13-3-5-15(6-4-13)21(28)29-17-9-7-14(8-10-17)16-11-18(23)20(19(24)12-16)22(25,26)27/h7-13,15H,2-6H2,1H3
InChIKeyREXDZOKJIKGFJE-UHFFFAOYSA-N
MW412.40 g/mol
LogP6.77
Rot. Bonds4

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

[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate (PubChem CID 54263129) has the molecular formula C22H21F5O2 and a molecular weight of 412.40 g/mol. Its IUPAC name is [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
PubChem CID54263129
Molecular FormulaC22H21F5O2
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(C(=O)Oc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H21F5O2/c1-2-13-3-5-15(6-4-13)21(28)29-17-9-7-14(8-10-17)16-11-18(23)20(19(24)12-16)22(25,26)27/h7-13,15H,2-6H2,1H3
InChIKeyREXDZOKJIKGFJE-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.77
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

[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54148519
[4-[4-(methylideneamino)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 59944846
[4-(3,4-difluorophenyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 70378138
(4-prop-2-enoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 15218955
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
(4-propanoyloxyphenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 23334818
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 23391187
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The IUPAC name of [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate (CID 54263129) is [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate is CCC1CCC(C(=O)Oc2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
The InChIKey is REXDZOKJIKGFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5O2/c1-2-13-3-5-15(6-4-13)21(28)29-17-9-7-14(8-10-17)16-11-18(23)20(19(24)12-16)22(25,26)27/h7-13,15H,2-6H2,1H3.
What are the key properties of [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate?
[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 54263129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).