1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea

C16H23F3N2O — CID 4247380

IUPAC1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN(CCCC)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2O/c1-3-5-10-21(11-6-4-2)15(22)20-14-9-7-8-13(12-14)16(17,18)19/h7-9,12H,3-6,10-11H2,1-2H3,(H,20,22)
InChIKeyRRACIMMZFZYKQV-UHFFFAOYSA-N
MW316.37 g/mol
LogP5.14
Rot. Bonds7

About 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea

1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4247380) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4247380
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN(CCCC)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2O/c1-3-5-10-21(11-6-4-2)15(22)20-14-9-7-8-13(12-14)16(17,18)19/h7-9,12H,3-6,10-11H2,1-2H3,(H,20,22)
InChIKeyRRACIMMZFZYKQV-UHFFFAOYSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.37
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea (CID 4247380) is 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea is CCCCN(CCCC)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RRACIMMZFZYKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-3-5-10-21(11-6-4-2)15(22)20-14-9-7-8-13(12-14)16(17,18)19/h7-9,12H,3-6,10-11H2,1-2H3,(H,20,22).
What are the key properties of 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea?
1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 316.37 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4247380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).