1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea

C12H18F6N2O2 — CID 75372555

IUPAC1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCCC(O)C(F)(F)F)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F6N2O2/c13-11(14,15)7-2-1-3-8(6-7)20-10(22)19-5-4-9(21)12(16,17)18/h7-9,21H,1-6H2,(H2,19,20,22)
InChIKeyFAFAUWSHUDLFCR-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.72
Rot. Bonds4

About 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea

1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 75372555) has the molecular formula C12H18F6N2O2 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID75372555
Molecular FormulaC12H18F6N2O2
Molecular Weight336.28 g/mol
Exact Mass336.13
IUPAC Name1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCCC(O)C(F)(F)F)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F6N2O2/c13-11(14,15)7-2-1-3-8(6-7)20-10(22)19-5-4-9(21)12(16,17)18/h7-9,21H,1-6H2,(H2,19,20,22)
InChIKeyFAFAUWSHUDLFCR-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 75372555) is 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea is O=C(NCCC(O)C(F)(F)F)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is FAFAUWSHUDLFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6N2O2/c13-11(14,15)7-2-1-3-8(6-7)20-10(22)19-5-4-9(21)12(16,17)18/h7-9,21H,1-6H2,(H2,19,20,22).
What are the key properties of 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 336.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluoro-3-hydroxybutyl)-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 75372555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).