(1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate

C22H29F3O2 — CID 57024165

IUPAC(1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
SMILESCCCC1(OC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C22H29F3O2/c1-2-9-21(10-5-3-6-11-21)27-20(26)22(12-7-4-8-13-22)16-14-17(23)19(25)18(24)15-16/h14-15H,2-13H2,1H3
InChIKeyBVSLEDRINYRZMS-UHFFFAOYSA-N
MW382.47 g/mol
LogP6.35
Rot. Bonds5

About (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate

(1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate (PubChem CID 57024165) has the molecular formula C22H29F3O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
PubChem CID57024165
Molecular FormulaC22H29F3O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate
SMILESCCCC1(OC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C22H29F3O2/c1-2-9-21(10-5-3-6-11-21)27-20(26)22(12-7-4-8-13-22)16-14-17(23)19(25)18(24)15-16/h14-15H,2-13H2,1H3
InChIKeyBVSLEDRINYRZMS-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate (CID 57024165) is (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate is CCCC1(OC(=O)C2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1.
What is the InChIKey of (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is BVSLEDRINYRZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O2/c1-2-9-21(10-5-3-6-11-21)27-20(26)22(12-7-4-8-13-22)16-14-17(23)19(25)18(24)15-16/h14-15H,2-13H2,1H3.
What are the key properties of (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate?
(1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylcyclohexyl) 1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57024165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).