4,4-difluoro-1H-pyrimidine

C4H4F2N2 — CID 66850004

IUPAC4,4-difluoro-1H-pyrimidine
SMILESFC1(F)C=CNC=N1
InChIInChI=1S/C4H4F2N2/c5-4(6)1-2-7-3-8-4/h1-3H,(H,7,8)
InChIKeyBBPKHPIUFOCBGV-UHFFFAOYSA-N
MW118.09 g/mol
LogP0.72
Rot. Bonds

About 4,4-difluoro-1H-pyrimidine

4,4-difluoro-1H-pyrimidine (PubChem CID 66850004) has the molecular formula C4H4F2N2 and a molecular weight of 118.09 g/mol. Its IUPAC name is 4,4-difluoro-1H-pyrimidine.

Molecular Properties

Compound Name4,4-difluoro-1H-pyrimidine
PubChem CID66850004
Molecular FormulaC4H4F2N2
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Name4,4-difluoro-1H-pyrimidine
SMILESFC1(F)C=CNC=N1
InChIInChI=1S/C4H4F2N2/c5-4(6)1-2-7-3-8-4/h1-3H,(H,7,8)
InChIKeyBBPKHPIUFOCBGV-UHFFFAOYSA-N
XLogP0.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,4-Dihydropyrimidine
CID 5248048
4,6-Difluoro-1,4-dihydropyrimidine
CID 21259053
2,4-difluoro-4-(trifluoromethyl)-1H-pyrimidine
CID 21501957
4-chloro-2,4-difluoro-1H-pyrimidine
CID 21667414
4,4-difluoro-1H-pyrimidine;hydrochloride
CID 66850003
4-chloro-4-(trifluoromethyl)-1H-pyrimidine
CID 67830041
2-Fluoro-1,4-dihydropyrimidine
CID 89428894
5-(Trifluoromethyl)-1,4-dihydropyrimidine
CID 91135138
4-(Trifluoromethyl)-1,4-dihydropyrimidine
CID 123790456
6-Fluoro-1,4-dihydropyrimidine
CID 130243578
4,4,6-trifluoro-1H-pyrimidine
CID 151055236
4-fluoro-1H-pyrimidine-2,4-diamine
CID 153727178

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1H-pyrimidine?
The IUPAC name of 4,4-difluoro-1H-pyrimidine (CID 66850004) is 4,4-difluoro-1H-pyrimidine.
What is the SMILES notation for 4,4-difluoro-1H-pyrimidine?
The canonical SMILES for 4,4-difluoro-1H-pyrimidine is FC1(F)C=CNC=N1.
What is the InChIKey of 4,4-difluoro-1H-pyrimidine?
The InChIKey is BBPKHPIUFOCBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N2/c5-4(6)1-2-7-3-8-4/h1-3H,(H,7,8).
What are the key properties of 4,4-difluoro-1H-pyrimidine?
4,4-difluoro-1H-pyrimidine has a molecular weight of 118.09 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1H-pyrimidine is sourced from PubChem (CID 66850004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).