(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

C28H31F5O2 — CID 59915717

IUPAC(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C28H31F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(29)26(23(30)13-20)28(34)35-21-14-24(31)27(33)25(32)15-21/h12-19H,2-11H2,1H3
InChIKeyUVIHZTXWYNVCHJ-UHFFFAOYSA-N
MW494.54 g/mol
LogP8.48
Rot. Bonds6

About (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate

(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (PubChem CID 59915717) has the molecular formula C28H31F5O2 and a molecular weight of 494.54 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
PubChem CID59915717
Molecular FormulaC28H31F5O2
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Name(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C28H31F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(29)26(23(30)13-20)28(34)35-21-14-24(31)27(33)25(32)15-21/h12-19H,2-11H2,1H3
InChIKeyUVIHZTXWYNVCHJ-UHFFFAOYSA-N
XLogP8.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 58.48
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) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
CID 20632264
CID 20632264
[3,5-difluoro-4-[(E)-prop-1-enyl]phenyl] 2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzoate
CID 89134831
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;methane
CID 161455344
(3,4,5-trifluorophenyl) 6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868362
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (CID 59915717) is (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is CCCC1CCC(C2CCC(c3cc(F)c(C(=O)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The InChIKey is UVIHZTXWYNVCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-22(29)26(23(30)13-20)28(34)35-21-14-24(31)27(33)25(32)15-21/h12-19H,2-11H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate has a molecular weight of 494.54 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is sourced from PubChem (CID 59915717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).