[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate

C23H32F4O2 — CID 67790830

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
SMILESCCCCCCCC1CCC(CCC(=O)Oc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C23H32F4O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-15-22(28)29-19-13-14-20(21(24)16-19)23(25,26)27/h13-14,16-18H,2-12,15H2,1H3
InChIKeyWKFHVPRVXATLFX-UHFFFAOYSA-N
MW416.50 g/mol
LogP7.70
Rot. Bonds10

About [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate

[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate (PubChem CID 67790830) has the molecular formula C23H32F4O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
PubChem CID67790830
Molecular FormulaC23H32F4O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
SMILESCCCCCCCC1CCC(CCC(=O)Oc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C23H32F4O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-15-22(28)29-19-13-14-20(21(24)16-19)23(25,26)27/h13-14,16-18H,2-12,15H2,1H3
InChIKeyWKFHVPRVXATLFX-UHFFFAOYSA-N
XLogP7.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate
CID 67790473
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
[4-(difluoromethoxy)phenyl] 3-(4-hexylcyclohexyl)propanoate
CID 67789714
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate (CID 67790830) is [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate is CCCCCCCC1CCC(CCC(=O)Oc2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate?
The InChIKey is WKFHVPRVXATLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F4O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)12-15-22(28)29-19-13-14-20(21(24)16-19)23(25,26)27/h13-14,16-18H,2-12,15H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate?
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate has a molecular weight of 416.50 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate is sourced from PubChem (CID 67790830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).