4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine

C17H27F3N2 — CID 146203765

IUPAC4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine
SMILESCCCCCCCC(CCCC)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C17H27F3N2/c1-3-5-7-8-9-11-14(10-6-4-2)15-12-16(17(18,19)20)22-13-21-15/h12-14H,3-11H2,1-2H3
InChIKeyUSJRTLLSUKCILI-UHFFFAOYSA-N
MW316.41 g/mol
LogP6.13
Rot. Bonds10

About 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine

4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 146203765) has the molecular formula C17H27F3N2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine
PubChem CID146203765
Molecular FormulaC17H27F3N2
Molecular Weight316.41 g/mol
Exact Mass316.21
IUPAC Name4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine
SMILESCCCCCCCC(CCCC)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C17H27F3N2/c1-3-5-7-8-9-11-14(10-6-4-2)15-12-16(17(18,19)20)22-13-21-15/h12-14H,3-11H2,1-2H3
InChIKeyUSJRTLLSUKCILI-UHFFFAOYSA-N
XLogP6.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine (CID 146203765) is 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine is CCCCCCCC(CCCC)c1cc(C(F)(F)F)ncn1.
What is the InChIKey of 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is USJRTLLSUKCILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N2/c1-3-5-7-8-9-11-14(10-6-4-2)15-12-16(17(18,19)20)22-13-21-15/h12-14H,3-11H2,1-2H3.
What are the key properties of 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine?
4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 316.41 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecan-5-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 146203765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).