4-methylpyrimidine;1,1,1-trifluoroethane

C7H9F3N2 — CID 143795671

IUPAC4-methylpyrimidine;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1ccncn1
InChIInChI=1S/C5H6N2.C2H3F3/c1-5-2-3-6-4-7-5;1-2(3,4)5/h2-4H,1H3;1H3
InChIKeyFSPBVFCOZUGRGO-UHFFFAOYSA-N
MW178.16 g/mol
LogP2.35
Rot. Bonds

About 4-methylpyrimidine;1,1,1-trifluoroethane

4-methylpyrimidine;1,1,1-trifluoroethane (PubChem CID 143795671) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 4-methylpyrimidine;1,1,1-trifluoroethane.

Molecular Properties

Compound Name4-methylpyrimidine;1,1,1-trifluoroethane
PubChem CID143795671
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name4-methylpyrimidine;1,1,1-trifluoroethane
SMILESCC(F)(F)F.Cc1ccncn1
InChIInChI=1S/C5H6N2.C2H3F3/c1-5-2-3-6-4-7-5;1-2(3,4)5/h2-4H,1H3;1H3
InChIKeyFSPBVFCOZUGRGO-UHFFFAOYSA-N
XLogP2.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

hydron;4-methylpyrimidine
CID 174915530
ethane;bis(4-methylpyridine);4-methylpyrimidine
CID 143707387
ethane;3-methylpyridine;4-methylpyridine;4-methylpyrimidine
CID 145078126
methylphosphane;4-(trifluoromethyl)pyrimidine
CID 143699772
2-deuterio-4-methylpyrimidine
CID 59374871
1-(4-fluorophenyl)-2-pyrimidin-4-ylethanone;4-methylpyrimidine
CID 159564004
2-(2-fluoropropan-2-yl)-4-methylpyrimidine
CID 138553623
ethane;2-methylpyrazine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3,5-triazine
CID 165070949
3-(methoxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),2,4-triene;4-methylpyrimidine
CID 70421799
4-(2-methylbutan-2-yl)pyrimidine
CID 118043588
2-methyl-2-pyrimidin-4-ylpropanenitrile
CID 130544390
2,2-difluoro-2-pyrimidin-4-ylacetonitrile
CID 135394015

Frequently Asked Questions

What is the IUPAC name of 4-methylpyrimidine;1,1,1-trifluoroethane?
The IUPAC name of 4-methylpyrimidine;1,1,1-trifluoroethane (CID 143795671) is 4-methylpyrimidine;1,1,1-trifluoroethane.
What is the SMILES notation for 4-methylpyrimidine;1,1,1-trifluoroethane?
The canonical SMILES for 4-methylpyrimidine;1,1,1-trifluoroethane is CC(F)(F)F.Cc1ccncn1.
What is the InChIKey of 4-methylpyrimidine;1,1,1-trifluoroethane?
The InChIKey is FSPBVFCOZUGRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.C2H3F3/c1-5-2-3-6-4-7-5;1-2(3,4)5/h2-4H,1H3;1H3.
What are the key properties of 4-methylpyrimidine;1,1,1-trifluoroethane?
4-methylpyrimidine;1,1,1-trifluoroethane has a molecular weight of 178.16 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyrimidine;1,1,1-trifluoroethane is sourced from PubChem (CID 143795671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).