[6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate

C19H26F3NO2 — CID 19765531

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H26F3NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)18(24)25-16-11-12-17(23-13-16)19(20,21)22/h11-15H,2-10H2,1H3
InChIKeyPVVDKQIRSRIZDW-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.78
Rot. Bonds7

About [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate

[6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate (PubChem CID 19765531) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate
PubChem CID19765531
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C19H26F3NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)18(24)25-16-11-12-17(23-13-16)19(20,21)22/h11-15H,2-10H2,1H3
InChIKeyPVVDKQIRSRIZDW-UHFFFAOYSA-N
XLogP5.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate (CID 19765531) is [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate?
The InChIKey is PVVDKQIRSRIZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)18(24)25-16-11-12-17(23-13-16)19(20,21)22/h11-15H,2-10H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate?
[6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate has a molecular weight of 357.42 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethyl)-3-pyridinyl] 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 19765531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).