5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one

C9H10ClF3N2O — CID 167756272

IUPAC5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one
SMILESCC(Cn1cncc(Cl)c1=O)CC(F)(F)F
InChIInChI=1S/C9H10ClF3N2O/c1-6(2-9(11,12)13)4-15-5-14-3-7(10)8(15)16/h3,5-6H,2,4H2,1H3
InChIKeySMTAEYUGVHCVPV-UHFFFAOYSA-N
MW254.64 g/mol
LogP2.49
Rot. Bonds3

About 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one

5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one (PubChem CID 167756272) has the molecular formula C9H10ClF3N2O and a molecular weight of 254.64 g/mol. Its IUPAC name is 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one
PubChem CID167756272
Molecular FormulaC9H10ClF3N2O
Molecular Weight254.64 g/mol
Exact Mass254.04
IUPAC Name5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one
SMILESCC(Cn1cncc(Cl)c1=O)CC(F)(F)F
InChIInChI=1S/C9H10ClF3N2O/c1-6(2-9(11,12)13)4-15-5-14-3-7(10)8(15)16/h3,5-6H,2,4H2,1H3
InChIKeySMTAEYUGVHCVPV-UHFFFAOYSA-N
XLogP2.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one?
The IUPAC name of 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one (CID 167756272) is 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one?
The canonical SMILES for 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one is CC(Cn1cncc(Cl)c1=O)CC(F)(F)F.
What is the InChIKey of 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one?
The InChIKey is SMTAEYUGVHCVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O/c1-6(2-9(11,12)13)4-15-5-14-3-7(10)8(15)16/h3,5-6H,2,4H2,1H3.
What are the key properties of 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one?
5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one has a molecular weight of 254.64 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4,4,4-trifluoro-2-methylbutyl)pyrimidin-4-one is sourced from PubChem (CID 167756272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).