1-butyl-1-(difluoromethyl)urea

C6H12F2N2O — CID 87441129

IUPAC1-butyl-1-(difluoromethyl)urea
SMILESCCCCN(C(N)=O)C(F)F
InChIInChI=1S/C6H12F2N2O/c1-2-3-4-10(5(7)8)6(9)11/h5H,2-4H2,1H3,(H2,9,11)
InChIKeyNERABGCNKCHVIA-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.39
Rot. Bonds4

About 1-butyl-1-(difluoromethyl)urea

1-butyl-1-(difluoromethyl)urea (PubChem CID 87441129) has the molecular formula C6H12F2N2O and a molecular weight of 166.17 g/mol. Its IUPAC name is 1-butyl-1-(difluoromethyl)urea.

Molecular Properties

Compound Name1-butyl-1-(difluoromethyl)urea
PubChem CID87441129
Molecular FormulaC6H12F2N2O
Molecular Weight166.17 g/mol
Exact Mass166.09
IUPAC Name1-butyl-1-(difluoromethyl)urea
SMILESCCCCN(C(N)=O)C(F)F
InChIInChI=1S/C6H12F2N2O/c1-2-3-4-10(5(7)8)6(9)11/h5H,2-4H2,1H3,(H2,9,11)
InChIKeyNERABGCNKCHVIA-UHFFFAOYSA-N
XLogP1.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(difluoromethyl)urea?
The IUPAC name of 1-butyl-1-(difluoromethyl)urea (CID 87441129) is 1-butyl-1-(difluoromethyl)urea.
What is the SMILES notation for 1-butyl-1-(difluoromethyl)urea?
The canonical SMILES for 1-butyl-1-(difluoromethyl)urea is CCCCN(C(N)=O)C(F)F.
What is the InChIKey of 1-butyl-1-(difluoromethyl)urea?
The InChIKey is NERABGCNKCHVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O/c1-2-3-4-10(5(7)8)6(9)11/h5H,2-4H2,1H3,(H2,9,11).
What are the key properties of 1-butyl-1-(difluoromethyl)urea?
1-butyl-1-(difluoromethyl)urea has a molecular weight of 166.17 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(difluoromethyl)urea is sourced from PubChem (CID 87441129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).