1-tert-butyl-3-(2,2-difluorobutyl)urea

C9H18F2N2O — CID 88582203

IUPAC1-tert-butyl-3-(2,2-difluorobutyl)urea
SMILESCCC(F)(F)CNC(=O)NC(C)(C)C
InChIInChI=1S/C9H18F2N2O/c1-5-9(10,11)6-12-7(14)13-8(2,3)4/h5-6H2,1-4H3,(H2,12,13,14)
InChIKeyULPIZODUXAFKLT-UHFFFAOYSA-N
MW208.25 g/mol
LogP2.13
Rot. Bonds3

About 1-tert-butyl-3-(2,2-difluorobutyl)urea

1-tert-butyl-3-(2,2-difluorobutyl)urea (PubChem CID 88582203) has the molecular formula C9H18F2N2O and a molecular weight of 208.25 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,2-difluorobutyl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2,2-difluorobutyl)urea
PubChem CID88582203
Molecular FormulaC9H18F2N2O
Molecular Weight208.25 g/mol
Exact Mass208.14
IUPAC Name1-tert-butyl-3-(2,2-difluorobutyl)urea
SMILESCCC(F)(F)CNC(=O)NC(C)(C)C
InChIInChI=1S/C9H18F2N2O/c1-5-9(10,11)6-12-7(14)13-8(2,3)4/h5-6H2,1-4H3,(H2,12,13,14)
InChIKeyULPIZODUXAFKLT-UHFFFAOYSA-N
XLogP2.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-3-(2,2-difluorobutyl)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-tert-butyl-3-(2,2-difluorobutyl)urea?
The IUPAC name of 1-tert-butyl-3-(2,2-difluorobutyl)urea (CID 88582203) is 1-tert-butyl-3-(2,2-difluorobutyl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2,2-difluorobutyl)urea?
The canonical SMILES for 1-tert-butyl-3-(2,2-difluorobutyl)urea is CCC(F)(F)CNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(2,2-difluorobutyl)urea?
The InChIKey is ULPIZODUXAFKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2O/c1-5-9(10,11)6-12-7(14)13-8(2,3)4/h5-6H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-tert-butyl-3-(2,2-difluorobutyl)urea?
1-tert-butyl-3-(2,2-difluorobutyl)urea has a molecular weight of 208.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,2-difluorobutyl)urea is sourced from PubChem (CID 88582203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).