(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate

C28H27F3O2 — CID 21052884

IUPAC(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
SMILESCC(CC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H27F3O2/c1-18(20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)22-11-13-23(14-12-22)28(32)33-24-16-25(29)27(31)26(30)17-24/h2-6,11-14,16-19,21H,7-10,15H2,1H3
InChIKeySFEXXZFPLBJTJC-UHFFFAOYSA-N
MW452.52 g/mol
LogP7.79
Rot. Bonds6

About (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate

(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate (PubChem CID 21052884) has the molecular formula C28H27F3O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
PubChem CID21052884
Molecular FormulaC28H27F3O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate
SMILESCC(CC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)CC1)c1ccccc1
InChIInChI=1S/C28H27F3O2/c1-18(20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)22-11-13-23(14-12-22)28(32)33-24-16-25(29)27(31)26(30)17-24/h2-6,11-14,16-19,21H,7-10,15H2,1H3
InChIKeySFEXXZFPLBJTJC-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 57.79
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-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21052887
(3-fluoro-4-propylphenyl) 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698191
(4-cyanophenyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699437
(4-ethoxy-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698469
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
(4-ethoxy-3,5-difluorophenyl) 2-fluoro-4-[4-(2-phenylpropyl)cyclohexyl]benzoate
CID 21053041
(3,5-difluoro-4-propylphenyl) 2-fluoro-4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698101
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
1-fluoro-4-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]benzene
CID 21052652
1-fluoro-4-[4-[4-(2-phenylpropyl)cyclohexyl]phenyl]benzene
CID 21052589
[4-[(E)-pent-3-enyl]cyclohexyl] 4-[4-[(2R)-2-phenylpropyl]cyclohexyl]benzoate
CID 58699211

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate (CID 21052884) is (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate is CC(CC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)CC1)c1ccccc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
The InChIKey is SFEXXZFPLBJTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O2/c1-18(20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)22-11-13-23(14-12-22)28(32)33-24-16-25(29)27(31)26(30)17-24/h2-6,11-14,16-19,21H,7-10,15H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate?
(3,4,5-trifluorophenyl) 4-[4-(2-phenylpropyl)cyclohexyl]benzoate has a molecular weight of 452.52 g/mol, XLogP of 7.79, 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-(2-phenylpropyl)cyclohexyl]benzoate is sourced from PubChem (CID 21052884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).