1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C13H14F6N2O — CID 790168

IUPAC1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6N2O/c1-2-11(12(14,15)16,13(17,18)19)21-10(22)20-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,20,21,22)
InChIKeyAGAXRHVHYZDJRE-UHFFFAOYSA-N
MW328.26 g/mol
LogP3.76
Rot. Bonds4

About 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 790168) has the molecular formula C13H14F6N2O and a molecular weight of 328.26 g/mol. Its IUPAC name is 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID790168
Molecular FormulaC13H14F6N2O
Molecular Weight328.26 g/mol
Exact Mass328.10
IUPAC Name1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NCc1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6N2O/c1-2-11(12(14,15)16,13(17,18)19)21-10(22)20-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,20,21,22)
InChIKeyAGAXRHVHYZDJRE-UHFFFAOYSA-N
XLogP3.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 6931391
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CID 98726
1-Tert-butyl-3-(alpha-methylbenzyl)urea
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4-Phenylimidazolidin-2-one
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CID 2264273

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 790168) is 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)NCc1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is AGAXRHVHYZDJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N2O/c1-2-11(12(14,15)16,13(17,18)19)21-10(22)20-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,20,21,22).
What are the key properties of 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 328.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 790168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).