5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine

C21H31F3N2O — CID 23190686

IUPAC5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C21H31F3N2O/c1-2-3-12-27-19-10-8-16(9-11-19)15-4-6-17(7-5-15)18-13-25-20(26-14-18)21(22,23)24/h13-17,19H,2-12H2,1H3
InChIKeyOTNBXXTXPWRZJA-UHFFFAOYSA-N
MW384.49 g/mol
LogP6.14
Rot. Bonds6

About 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine

5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 23190686) has the molecular formula C21H31F3N2O and a molecular weight of 384.49 g/mol. Its IUPAC name is 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
PubChem CID23190686
Molecular FormulaC21H31F3N2O
Molecular Weight384.49 g/mol
Exact Mass384.24
IUPAC Name5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine
SMILESCCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1
InChIInChI=1S/C21H31F3N2O/c1-2-3-12-27-19-10-8-16(9-11-19)15-4-6-17(7-5-15)18-13-25-20(26-14-18)21(22,23)24/h13-17,19H,2-12H2,1H3
InChIKeyOTNBXXTXPWRZJA-UHFFFAOYSA-N
XLogP6.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 56.14
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 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine (CID 23190686) is 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is CCCCOC1CCC(C2CCC(c3cnc(C(F)(F)F)nc3)CC2)CC1.
What is the InChIKey of 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is OTNBXXTXPWRZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O/c1-2-3-12-27-19-10-8-16(9-11-19)15-4-6-17(7-5-15)18-13-25-20(26-14-18)21(22,23)24/h13-17,19H,2-12H2,1H3.
What are the key properties of 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine?
5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 384.49 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butoxycyclohexyl)cyclohexyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 23190686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).