1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

C16H21F3N2O2 — CID 166180379

IUPAC1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1CCCC(NC(=O)NCc2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O2/c1-11-5-4-7-13(9-11)21-15(22)20-10-12-6-2-3-8-14(12)23-16(17,18)19/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H2,20,21,22)
InChIKeyXTHDIMCPJQXVDT-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.96
Rot. Bonds4

About 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea

1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 166180379) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID166180379
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESCC1CCCC(NC(=O)NCc2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C16H21F3N2O2/c1-11-5-4-7-13(9-11)21-15(22)20-10-12-6-2-3-8-14(12)23-16(17,18)19/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H2,20,21,22)
InChIKeyXTHDIMCPJQXVDT-UHFFFAOYSA-N
XLogP3.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-amine
CID 43216462
1-(2-hydroxycyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 110933206
1-(3-methylcyclohexyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 47031918
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
N-cyclohexyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111847539
1-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 146134402
1-[(4-methoxyphenyl)methyl]-3-(3-methylcyclohexyl)urea
CID 47172067
1-(1-bicyclo[4.1.0]heptanylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 166351575
1-(3-methylcyclohexyl)-3-(2-phenylethyl)urea
CID 47186131
2-amino-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclopropane-1-carboxamide
CID 55035674
1-[2-(methoxymethyl)phenyl]-3-[(1R,3R)-3-methylcyclohexyl]urea
CID 94081538
1-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-3-spiro[2.3]hexan-5-ylurea
CID 166520253

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 166180379) is 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is CC1CCCC(NC(=O)NCc2ccccc2OC(F)(F)F)C1.
What is the InChIKey of 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is XTHDIMCPJQXVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-11-5-4-7-13(9-11)21-15(22)20-10-12-6-2-3-8-14(12)23-16(17,18)19/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 330.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 166180379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).