1,1-dibutyl-3-(trifluoromethyl)urea

C10H19F3N2O — CID 108865958

IUPAC1,1-dibutyl-3-(trifluoromethyl)urea
SMILESCCCCN(CCCC)C(=O)NC(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-3-5-7-15(8-6-4-2)9(16)14-10(11,12)13/h3-8H2,1-2H3,(H,14,16)
InChIKeyOVQMJXMODWFSMB-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.12
Rot. Bonds6

About 1,1-dibutyl-3-(trifluoromethyl)urea

1,1-dibutyl-3-(trifluoromethyl)urea (PubChem CID 108865958) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1,1-dibutyl-3-(trifluoromethyl)urea.

Molecular Properties

Compound Name1,1-dibutyl-3-(trifluoromethyl)urea
PubChem CID108865958
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name1,1-dibutyl-3-(trifluoromethyl)urea
SMILESCCCCN(CCCC)C(=O)NC(F)(F)F
InChIInChI=1S/C10H19F3N2O/c1-3-5-7-15(8-6-4-2)9(16)14-10(11,12)13/h3-8H2,1-2H3,(H,14,16)
InChIKeyOVQMJXMODWFSMB-UHFFFAOYSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.12
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 1,1-dibutyl-3-(trifluoromethyl)urea?
The IUPAC name of 1,1-dibutyl-3-(trifluoromethyl)urea (CID 108865958) is 1,1-dibutyl-3-(trifluoromethyl)urea.
What is the SMILES notation for 1,1-dibutyl-3-(trifluoromethyl)urea?
The canonical SMILES for 1,1-dibutyl-3-(trifluoromethyl)urea is CCCCN(CCCC)C(=O)NC(F)(F)F.
What is the InChIKey of 1,1-dibutyl-3-(trifluoromethyl)urea?
The InChIKey is OVQMJXMODWFSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c1-3-5-7-15(8-6-4-2)9(16)14-10(11,12)13/h3-8H2,1-2H3,(H,14,16).
What are the key properties of 1,1-dibutyl-3-(trifluoromethyl)urea?
1,1-dibutyl-3-(trifluoromethyl)urea has a molecular weight of 240.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(trifluoromethyl)urea is sourced from PubChem (CID 108865958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).