5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine

C12H17F3N2 — CID 138642820

IUPAC5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine
SMILESCCCC(C)(CC)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H17F3N2/c1-4-6-11(3,5-2)9-7-16-10(17-8-9)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyQNKMJWLSIAVEBR-UHFFFAOYSA-N
MW246.28 g/mol
LogP3.96
Rot. Bonds4

About 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine

5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 138642820) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID138642820
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine
SMILESCCCC(C)(CC)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H17F3N2/c1-4-6-11(3,5-2)9-7-16-10(17-8-9)12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyQNKMJWLSIAVEBR-UHFFFAOYSA-N
XLogP3.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine (CID 138642820) is 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine is CCCC(C)(CC)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is QNKMJWLSIAVEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-4-6-11(3,5-2)9-7-16-10(17-8-9)12(13,14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine?
5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 246.28 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylhexan-3-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 138642820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).