1-butan-2-yl-1-(difluoromethyl)urea

C6H12F2N2O — CID 87440991

IUPAC1-butan-2-yl-1-(difluoromethyl)urea
SMILESCCC(C)N(C(N)=O)C(F)F
InChIInChI=1S/C6H12F2N2O/c1-3-4(2)10(5(7)8)6(9)11/h4-5H,3H2,1-2H3,(H2,9,11)
InChIKeyRXWTXOHPQCYQSS-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.39
Rot. Bonds3

About 1-butan-2-yl-1-(difluoromethyl)urea

1-butan-2-yl-1-(difluoromethyl)urea (PubChem CID 87440991) has the molecular formula C6H12F2N2O and a molecular weight of 166.17 g/mol. Its IUPAC name is 1-butan-2-yl-1-(difluoromethyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-1-(difluoromethyl)urea
PubChem CID87440991
Molecular FormulaC6H12F2N2O
Molecular Weight166.17 g/mol
Exact Mass166.09
IUPAC Name1-butan-2-yl-1-(difluoromethyl)urea
SMILESCCC(C)N(C(N)=O)C(F)F
InChIInChI=1S/C6H12F2N2O/c1-3-4(2)10(5(7)8)6(9)11/h4-5H,3H2,1-2H3,(H2,9,11)
InChIKeyRXWTXOHPQCYQSS-UHFFFAOYSA-N
XLogP1.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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'}

Analyze 1-butan-2-yl-1-(difluoromethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-(difluoromethyl)urea?
The IUPAC name of 1-butan-2-yl-1-(difluoromethyl)urea (CID 87440991) is 1-butan-2-yl-1-(difluoromethyl)urea.
What is the SMILES notation for 1-butan-2-yl-1-(difluoromethyl)urea?
The canonical SMILES for 1-butan-2-yl-1-(difluoromethyl)urea is CCC(C)N(C(N)=O)C(F)F.
What is the InChIKey of 1-butan-2-yl-1-(difluoromethyl)urea?
The InChIKey is RXWTXOHPQCYQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O/c1-3-4(2)10(5(7)8)6(9)11/h4-5H,3H2,1-2H3,(H2,9,11).
What are the key properties of 1-butan-2-yl-1-(difluoromethyl)urea?
1-butan-2-yl-1-(difluoromethyl)urea has a molecular weight of 166.17 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-(difluoromethyl)urea is sourced from PubChem (CID 87440991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).