2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one

C20H20F3NO2 — CID 102346346

IUPAC2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H20F3NO2/c21-20(22,23)26-16-12-10-15(11-13-16)24-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)25/h1-3,6-7,10-13,17,19,24H,4-5,8-9H2
InChIKeyKCBXMSZJJPTQOI-UHFFFAOYSA-N
MW363.38 g/mol
LogP5.50
Rot. Bonds5

About 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one

2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one (PubChem CID 102346346) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one
PubChem CID102346346
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H20F3NO2/c21-20(22,23)26-16-12-10-15(11-13-16)24-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)25/h1-3,6-7,10-13,17,19,24H,4-5,8-9H2
InChIKeyKCBXMSZJJPTQOI-UHFFFAOYSA-N
XLogP5.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one?
The IUPAC name of 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one (CID 102346346) is 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one?
The canonical SMILES for 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one is O=C1CCCCC1C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one?
The InChIKey is KCBXMSZJJPTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c21-20(22,23)26-16-12-10-15(11-13-16)24-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)25/h1-3,6-7,10-13,17,19,24H,4-5,8-9H2.
What are the key properties of 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one?
2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one has a molecular weight of 363.38 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one is sourced from PubChem (CID 102346346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).