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

C12H17F3N2 — CID 91421391

IUPAC5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine
SMILESCCCC(C)C(C)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H17F3N2/c1-4-5-8(2)9(3)10-6-16-11(17-7-10)12(13,14)15/h6-9H,4-5H2,1-3H3
InChIKeyGRPCJOFHFAYYPH-UHFFFAOYSA-N
MW246.28 g/mol
LogP4.04
Rot. Bonds4

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

5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine (PubChem CID 91421391) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine
PubChem CID91421391
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine
SMILESCCCC(C)C(C)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H17F3N2/c1-4-5-8(2)9(3)10-6-16-11(17-7-10)12(13,14)15/h6-9H,4-5H2,1-3H3
InChIKeyGRPCJOFHFAYYPH-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine (CID 91421391) is 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine is CCCC(C)C(C)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is GRPCJOFHFAYYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-4-5-8(2)9(3)10-6-16-11(17-7-10)12(13,14)15/h6-9H,4-5H2,1-3H3.
What are the key properties of 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine?
5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 246.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylhexan-2-yl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 91421391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).