(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate

C21H22F3NO2 — CID 23190581

IUPAC(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)nc3F)cc2)CC1
InChIInChI=1S/C21H22F3NO2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(26)27-18-12-17(22)19(23)25-20(18)24/h8-14H,2-7H2,1H3
InChIKeyTUFHIBZHYMITKV-UHFFFAOYSA-N
MW377.41 g/mol
LogP5.79
Rot. Bonds5

About (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate

(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate (PubChem CID 23190581) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
PubChem CID23190581
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)nc3F)cc2)CC1
InChIInChI=1S/C21H22F3NO2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(26)27-18-12-17(22)19(23)25-20(18)24/h8-14H,2-7H2,1H3
InChIKeyTUFHIBZHYMITKV-UHFFFAOYSA-N
XLogP5.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)benzoate
CID 19765607
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
2,3,6-trifluoro-5-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]pyridine
CID 23190473
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(2-cyano-4-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 20750984
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856122
(2,5,6-trifluoro-3-pyridinyl) 4-octoxybenzoate
CID 23190648
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139855697

Frequently Asked Questions

What is the IUPAC name of (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate (CID 23190581) is (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3cc(F)c(F)nc3F)cc2)CC1.
What is the InChIKey of (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate?
The InChIKey is TUFHIBZHYMITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)21(26)27-18-12-17(22)19(23)25-20(18)24/h8-14H,2-7H2,1H3.
What are the key properties of (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate?
(2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate has a molecular weight of 377.41 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5,6-trifluoro-3-pyridinyl) 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 23190581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).