5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride

C11H8ClF3N2O — CID 141001712

IUPAC5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride
SMILESCl.O=c1[nH]cncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O.ClH/c12-11(13,14)8-3-1-2-7(4-8)9-5-15-6-16-10(9)17;/h1-6H,(H,15,16,17);1H
InChIKeySXMWRKZRLUJRSC-UHFFFAOYSA-N
MW276.64 g/mol
LogP2.88
Rot. Bonds1

About 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride

5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride (PubChem CID 141001712) has the molecular formula C11H8ClF3N2O and a molecular weight of 276.64 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride
PubChem CID141001712
Molecular FormulaC11H8ClF3N2O
Molecular Weight276.64 g/mol
Exact Mass276.03
IUPAC Name5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride
SMILESCl.O=c1[nH]cncc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O.ClH/c12-11(13,14)8-3-1-2-7(4-8)9-5-15-6-16-10(9)17;/h1-6H,(H,15,16,17);1H
InChIKeySXMWRKZRLUJRSC-UHFFFAOYSA-N
XLogP2.88
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.64
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-chloro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 122358498
3-fluoro-4-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091798
3,4-dimethylidene-5-[3-(trifluoromethyl)phenyl]pyridine
CID 91219654
3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 13365874
benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
CID 122200489
2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 1488766
5-amino-3-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 117127130
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
2,3-diphenyl-8-[3-(trifluoromethyl)phenyl]-6H-1,6-naphthyridin-5-one
CID 173110698
5-[3-(trifluoromethyl)phenyl]pyridazin-4-amine
CID 117127400
[5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine
CID 23459944
2-[3-(trifluoromethyl)phenyl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 154521414

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride?
The IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride (CID 141001712) is 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride.
What is the SMILES notation for 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride?
The canonical SMILES for 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride is Cl.O=c1[nH]cncc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride?
The InChIKey is SXMWRKZRLUJRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O.ClH/c12-11(13,14)8-3-1-2-7(4-8)9-5-15-6-16-10(9)17;/h1-6H,(H,15,16,17);1H.
What are the key properties of 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride?
5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride has a molecular weight of 276.64 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride is sourced from PubChem (CID 141001712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).