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

C28H33F3O2 — CID 22941168

IUPAC(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C28H33F3O2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)28(32)33-24-16-25(29)27(31)26(30)17-24/h12-21H,2-11H2,1H3
InChIKeyVMLJKVPCQSTMBG-UHFFFAOYSA-N
MW458.56 g/mol
LogP8.20
Rot. Bonds6

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

(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (PubChem CID 22941168) has the molecular formula C28H33F3O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
PubChem CID22941168
Molecular FormulaC28H33F3O2
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
SMILESCCCC1CCC(C2CCC(c3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C28H33F3O2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)28(32)33-24-16-25(29)27(31)26(30)17-24/h12-21H,2-11H2,1H3
InChIKeyVMLJKVPCQSTMBG-UHFFFAOYSA-N
XLogP8.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 58.20
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) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54207754
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
(3-cyanophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 70522820
(3,4,5-trifluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867469
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
CID 23190581
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052884
(3,4,5-trifluorophenyl) 4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54127263
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate (CID 22941168) is (3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is CCCC1CCC(C2CCC(c3ccc(C(=O)Oc4cc(F)c(F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
The InChIKey is VMLJKVPCQSTMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)28(32)33-24-16-25(29)27(31)26(30)17-24/h12-21H,2-11H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate?
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate has a molecular weight of 458.56 g/mol, XLogP of 8.20, 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) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate is sourced from PubChem (CID 22941168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).