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

C18H24F3NO2 — CID 19765489

IUPAC[6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H24F3NO2/c1-2-3-4-5-13-6-8-14(9-7-13)17(23)24-15-10-11-16(22-12-15)18(19,20)21/h10-14H,2-9H2,1H3
InChIKeyBBLKOZRHGKEKHO-UHFFFAOYSA-N
MW343.39 g/mol
LogP5.39
Rot. Bonds6

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

[6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 19765489) has the molecular formula C18H24F3NO2 and a molecular weight of 343.39 g/mol. Its IUPAC name is [6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID19765489
Molecular FormulaC18H24F3NO2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name[6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C18H24F3NO2/c1-2-3-4-5-13-6-8-14(9-7-13)17(23)24-15-10-11-16(22-12-15)18(19,20)21/h10-14H,2-9H2,1H3
InChIKeyBBLKOZRHGKEKHO-UHFFFAOYSA-N
XLogP5.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.39
LogP ≤ 55.39
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-pentylcyclohexane-1-carboxylate?
The IUPAC name of [6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate (CID 19765489) is [6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of [6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is BBLKOZRHGKEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2/c1-2-3-4-5-13-6-8-14(9-7-13)17(23)24-15-10-11-16(22-12-15)18(19,20)21/h10-14H,2-9H2,1H3.
What are the key properties of [6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate?
[6-(trifluoromethyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 5.39, 6 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-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 19765489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).