1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea

C15H19F3N2O — CID 59981894

IUPAC1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea
SMILESCNC(=O)NC1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H19F3N2O/c1-19-14(21)20-13-8-4-11(5-9-13)10-2-6-12(7-3-10)15(16,17)18/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H2,19,20,21)
InChIKeyLQHYTBLQIOCALP-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.66
Rot. Bonds2

About 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea

1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea (PubChem CID 59981894) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea
PubChem CID59981894
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea
SMILESCNC(=O)NC1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H19F3N2O/c1-19-14(21)20-13-8-4-11(5-9-13)10-2-6-12(7-3-10)15(16,17)18/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H2,19,20,21)
InChIKeyLQHYTBLQIOCALP-UHFFFAOYSA-N
XLogP3.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea (CID 59981894) is 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea is CNC(=O)NC1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea?
The InChIKey is LQHYTBLQIOCALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-19-14(21)20-13-8-4-11(5-9-13)10-2-6-12(7-3-10)15(16,17)18/h2-3,6-7,11,13H,4-5,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea?
1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea has a molecular weight of 300.32 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]urea is sourced from PubChem (CID 59981894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).