1-deuterio-1-fluorourea

CH3FN2O — CID 175691665

IUPAC1-deuterio-1-fluorourea
SMILES[2H]N(F)C(N)=O
InChIInChI=1S/CH3FN2O/c2-4-1(3)5/h(H3,3,4,5)/i/hD
InChIKeyHSZCIIHXQDBPOI-DYCDLGHISA-N
MW79.05 g/mol
LogP-0.46
Rot. Bonds

About 1-deuterio-1-fluorourea

1-deuterio-1-fluorourea (PubChem CID 175691665) has the molecular formula CH3FN2O and a molecular weight of 79.05 g/mol. Its IUPAC name is 1-deuterio-1-fluorourea.

Molecular Properties

Compound Name1-deuterio-1-fluorourea
PubChem CID175691665
Molecular FormulaCH3FN2O
Molecular Weight79.05 g/mol
Exact Mass79.03
IUPAC Name1-deuterio-1-fluorourea
SMILES[2H]N(F)C(N)=O
InChIInChI=1S/CH3FN2O/c2-4-1(3)5/h(H3,3,4,5)/i/hD
InChIKeyHSZCIIHXQDBPOI-DYCDLGHISA-N
XLogP-0.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.05
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-1-fluorourea?
The IUPAC name of 1-deuterio-1-fluorourea (CID 175691665) is 1-deuterio-1-fluorourea.
What is the SMILES notation for 1-deuterio-1-fluorourea?
The canonical SMILES for 1-deuterio-1-fluorourea is [2H]N(F)C(N)=O.
What is the InChIKey of 1-deuterio-1-fluorourea?
The InChIKey is HSZCIIHXQDBPOI-DYCDLGHISA-N. The full InChI is InChI=1S/CH3FN2O/c2-4-1(3)5/h(H3,3,4,5)/i/hD.
What are the key properties of 1-deuterio-1-fluorourea?
1-deuterio-1-fluorourea has a molecular weight of 79.05 g/mol, XLogP of -0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-1-fluorourea is sourced from PubChem (CID 175691665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).