4,4-dichloro-5-fluoro-1H-pyrimidine

C4H3Cl2FN2 — CID 150767066

IUPAC4,4-dichloro-5-fluoro-1H-pyrimidine
SMILESFC1=CNC=NC1(Cl)Cl
InChIInChI=1S/C4H3Cl2FN2/c5-4(6)3(7)1-8-2-9-4/h1-2H,(H,8,9)
InChIKeyJZBGOALSOMWFAD-UHFFFAOYSA-N
MW168.99 g/mol
LogP1.56
Rot. Bonds

About 4,4-dichloro-5-fluoro-1H-pyrimidine

4,4-dichloro-5-fluoro-1H-pyrimidine (PubChem CID 150767066) has the molecular formula C4H3Cl2FN2 and a molecular weight of 168.99 g/mol. Its IUPAC name is 4,4-dichloro-5-fluoro-1H-pyrimidine.

Molecular Properties

Compound Name4,4-dichloro-5-fluoro-1H-pyrimidine
PubChem CID150767066
Molecular FormulaC4H3Cl2FN2
Molecular Weight168.99 g/mol
Exact Mass167.97
IUPAC Name4,4-dichloro-5-fluoro-1H-pyrimidine
SMILESFC1=CNC=NC1(Cl)Cl
InChIInChI=1S/C4H3Cl2FN2/c5-4(6)3(7)1-8-2-9-4/h1-2H,(H,8,9)
InChIKeyJZBGOALSOMWFAD-UHFFFAOYSA-N
XLogP1.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.99
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dichloro-5-fluoro-1,4-dihydropyrimidine
CID 15933889
2-Chloro-5-fluoro-1,4-dihydropyrimidine
CID 129136206
2,4-dichloro-4-fluoro-1H-pyrimidine
CID 132014737
5-Chloro-2,4-difluoro-1,4-dihydropyrimidine
CID 173354233
5-Chloro-2-fluoro-1,4-dihydropyrimidine
CID 173399153
4-chloro-4-fluoro-1H-pyrimidine
CID 173586223
6,6-Dichloropyrimidine
CID 66619414
5-Chloro-1,4-dihydropyrimidine
CID 90718786
4,4,5-trichloro-1H-pyrimidine
CID 150190967
2,4,4-trichloro-1H-pyrimidine
CID 153864743
2,5-Dichloro-1,4-dihydropyrimidine
CID 173049346

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-5-fluoro-1H-pyrimidine?
The IUPAC name of 4,4-dichloro-5-fluoro-1H-pyrimidine (CID 150767066) is 4,4-dichloro-5-fluoro-1H-pyrimidine.
What is the SMILES notation for 4,4-dichloro-5-fluoro-1H-pyrimidine?
The canonical SMILES for 4,4-dichloro-5-fluoro-1H-pyrimidine is FC1=CNC=NC1(Cl)Cl.
What is the InChIKey of 4,4-dichloro-5-fluoro-1H-pyrimidine?
The InChIKey is JZBGOALSOMWFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl2FN2/c5-4(6)3(7)1-8-2-9-4/h1-2H,(H,8,9).
What are the key properties of 4,4-dichloro-5-fluoro-1H-pyrimidine?
4,4-dichloro-5-fluoro-1H-pyrimidine has a molecular weight of 168.99 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-5-fluoro-1H-pyrimidine is sourced from PubChem (CID 150767066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).