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

C19H24F4O2 — CID 67790473

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate
SMILESCCCC1CCC(CCC(=O)Oc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H24F4O2/c1-2-3-13-4-6-14(7-5-13)8-11-18(24)25-15-9-10-16(17(20)12-15)19(21,22)23/h9-10,12-14H,2-8,11H2,1H3
InChIKeyYLZCLPPMLNPDOK-UHFFFAOYSA-N
MW360.39 g/mol
LogP6.14
Rot. Bonds6

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

[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate (PubChem CID 67790473) has the molecular formula C19H24F4O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate
PubChem CID67790473
Molecular FormulaC19H24F4O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate
SMILESCCCC1CCC(CCC(=O)Oc2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C19H24F4O2/c1-2-3-13-4-6-14(7-5-13)8-11-18(24)25-15-9-10-16(17(20)12-15)19(21,22)23/h9-10,12-14H,2-8,11H2,1H3
InChIKeyYLZCLPPMLNPDOK-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.39
LogP ≤ 56.14
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-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate
CID 58555608
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
(4-fluorophenyl) 3-[(3S)-3-(4-propylcyclohexyl)cyclohexyl]propanoate
CID 67790563
[3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate
CID 58555433
4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
CID 59048874
[4-(difluoromethoxy)phenyl] 3-(4-butylcyclohexyl)propanoate
CID 67789984
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
CID 160811694

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate (CID 67790473) is [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate is CCCC1CCC(CCC(=O)Oc2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate?
The InChIKey is YLZCLPPMLNPDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4O2/c1-2-3-13-4-6-14(7-5-13)8-11-18(24)25-15-9-10-16(17(20)12-15)19(21,22)23/h9-10,12-14H,2-8,11H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate?
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-propylcyclohexyl)propanoate has a molecular weight of 360.39 g/mol, XLogP of 6.14, 6 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-propylcyclohexyl)propanoate is sourced from PubChem (CID 67790473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).