1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H23F3N2O — CID 14977492

IUPAC1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1(c2ccccc2)CCCCC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)17-11-5-6-12-18(17)26-19(27)25-15-20(13-7-2-8-14-20)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2,(H2,25,26,27)
InChIKeyYCOGEOHBIDJNLV-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.73
Rot. Bonds4

About 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 14977492) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID14977492
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1(c2ccccc2)CCCCC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)17-11-5-6-12-18(17)26-19(27)25-15-20(13-7-2-8-14-20)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2,(H2,25,26,27)
InChIKeyYCOGEOHBIDJNLV-UHFFFAOYSA-N
XLogP5.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 14977492) is 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCC1(c2ccccc2)CCCCC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is YCOGEOHBIDJNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c22-21(23,24)17-11-5-6-12-18(17)26-19(27)25-15-20(13-7-2-8-14-20)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2,(H2,25,26,27).
What are the key properties of 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 376.42 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenylcyclohexyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 14977492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).