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

C12H18F6N2O — CID 832105

IUPAC1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6N2O/c1-2-10(11(13,14)15,12(16,17)18)20-9(21)19-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,19,20,21)
InChIKeyWTLFCLVLKLTJEJ-UHFFFAOYSA-N
MW320.28 g/mol
LogP3.89
Rot. Bonds3

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

1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 832105) has the molecular formula C12H18F6N2O and a molecular weight of 320.28 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID832105
Molecular FormulaC12H18F6N2O
Molecular Weight320.28 g/mol
Exact Mass320.13
IUPAC Name1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NC1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6N2O/c1-2-10(11(13,14)15,12(16,17)18)20-9(21)19-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,19,20,21)
InChIKeyWTLFCLVLKLTJEJ-UHFFFAOYSA-N
XLogP3.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 832105) is 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)NC1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is WTLFCLVLKLTJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6N2O/c1-2-10(11(13,14)15,12(16,17)18)20-9(21)19-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H2,19,20,21).
What are the key properties of 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 320.28 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 832105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).