5-butan-2-yl-2-(trifluoromethyl)pyrimidine

C9H11F3N2 — CID 77179676

IUPAC5-butan-2-yl-2-(trifluoromethyl)pyrimidine
SMILESCCC(C)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H11F3N2/c1-3-6(2)7-4-13-8(14-5-7)9(10,11)12/h4-6H,3H2,1-2H3
InChIKeyLGYMAAUUGPZGIO-UHFFFAOYSA-N
MW204.19 g/mol
LogP3.01
Rot. Bonds2

About 5-butan-2-yl-2-(trifluoromethyl)pyrimidine

5-butan-2-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 77179676) has the molecular formula C9H11F3N2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 5-butan-2-yl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-butan-2-yl-2-(trifluoromethyl)pyrimidine
PubChem CID77179676
Molecular FormulaC9H11F3N2
Molecular Weight204.19 g/mol
Exact Mass204.09
IUPAC Name5-butan-2-yl-2-(trifluoromethyl)pyrimidine
SMILESCCC(C)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H11F3N2/c1-3-6(2)7-4-13-8(14-5-7)9(10,11)12/h4-6H,3H2,1-2H3
InChIKeyLGYMAAUUGPZGIO-UHFFFAOYSA-N
XLogP3.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-butan-2-yl-2-(trifluoromethyl)pyrimidine (CID 77179676) is 5-butan-2-yl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-butan-2-yl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-butan-2-yl-2-(trifluoromethyl)pyrimidine is CCC(C)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-butan-2-yl-2-(trifluoromethyl)pyrimidine?
The InChIKey is LGYMAAUUGPZGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2/c1-3-6(2)7-4-13-8(14-5-7)9(10,11)12/h4-6H,3H2,1-2H3.
What are the key properties of 5-butan-2-yl-2-(trifluoromethyl)pyrimidine?
5-butan-2-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 204.19 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 77179676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).