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

C10H16F6N2O — CID 2836461

IUPAC1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(C)NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F6N2O/c1-4-6(3)17-7(19)18-8(5-2,9(11,12)13)10(14,15)16/h6H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyGUVIXJSPKJKQKZ-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.36
Rot. Bonds4

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

1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 2836461) has the molecular formula C10H16F6N2O and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID2836461
Molecular FormulaC10H16F6N2O
Molecular Weight294.24 g/mol
Exact Mass294.12
IUPAC Name1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(C)NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F6N2O/c1-4-6(3)17-7(19)18-8(5-2,9(11,12)13)10(14,15)16/h6H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyGUVIXJSPKJKQKZ-UHFFFAOYSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 2836461) is 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(C)NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is GUVIXJSPKJKQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6N2O/c1-4-6(3)17-7(19)18-8(5-2,9(11,12)13)10(14,15)16/h6H,4-5H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 294.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 2836461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).