(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate

C20H19F3O2 — CID 19818162

IUPAC(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccccc2C(=O)Oc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C20H19F3O2/c1-12-6-8-13(9-7-12)15-4-2-3-5-16(15)20(24)25-14-10-17(21)19(23)18(22)11-14/h2-5,10-13H,6-9H2,1H3
InChIKeySTLIIWRLROBSRB-UHFFFAOYSA-N
MW348.36 g/mol
LogP5.62
Rot. Bonds3

About (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate

(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate (PubChem CID 19818162) has the molecular formula C20H19F3O2 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate
PubChem CID19818162
Molecular FormulaC20H19F3O2
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate
SMILESCC1CCC(c2ccccc2C(=O)Oc2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C20H19F3O2/c1-12-6-8-13(9-7-12)15-4-2-3-5-16(15)20(24)25-14-10-17(21)19(23)18(22)11-14/h2-5,10-13H,6-9H2,1H3
InChIKeySTLIIWRLROBSRB-UHFFFAOYSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
(4-methylphenyl) 2,3-difluoro-4-(4-methylcyclohexyl)benzoate
CID 20683383
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892
(2-cyclobutylphenyl)-(3,4,5-trifluorophenyl)methanone
CID 114601779
(3,4,5-trifluorophenyl) (E)-2,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]prop-2-enoate
CID 59039920
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344
ethyl 2-cyclopropylbenzoate
CID 118105330
(3,4,5-trifluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate (CID 19818162) is (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate is CC1CCC(c2ccccc2C(=O)Oc2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate?
The InChIKey is STLIIWRLROBSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2/c1-12-6-8-13(9-7-12)15-4-2-3-5-16(15)20(24)25-14-10-17(21)19(23)18(22)11-14/h2-5,10-13H,6-9H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate?
(3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate has a molecular weight of 348.36 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2-(4-methylcyclohexyl)benzoate is sourced from PubChem (CID 19818162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).