1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea

C16H23F3N2O — CID 727434

IUPAC1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)CN(CC(C)C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H23F3N2O/c1-11(2)9-21(10-12(3)4)15(22)20-14-8-6-5-7-13(14)16(17,18)19/h5-8,11-12H,9-10H2,1-4H3,(H,20,22)
InChIKeyJFPINGXYWRSDCR-UHFFFAOYSA-N
MW316.37 g/mol
LogP4.85
Rot. Bonds5

About 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea

1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 727434) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID727434
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)CN(CC(C)C)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H23F3N2O/c1-11(2)9-21(10-12(3)4)15(22)20-14-8-6-5-7-13(14)16(17,18)19/h5-8,11-12H,9-10H2,1-4H3,(H,20,22)
InChIKeyJFPINGXYWRSDCR-UHFFFAOYSA-N
XLogP4.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 727434) is 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea is CC(C)CN(CC(C)C)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is JFPINGXYWRSDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-11(2)9-21(10-12(3)4)15(22)20-14-8-6-5-7-13(14)16(17,18)19/h5-8,11-12H,9-10H2,1-4H3,(H,20,22).
What are the key properties of 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea?
1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 316.37 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 727434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).