[5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone

C17H19F3N2O2 — CID 68770206

IUPAC[5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone
SMILESNC1CC(C(=O)N2CCOCC2)=CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H19F3N2O2/c18-13-9-15(20)14(19)8-12(13)11-2-1-10(7-16(11)21)17(23)22-3-5-24-6-4-22/h1,8-9,11,16H,2-7,21H2
InChIKeyIBMJZDRXFPILND-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.09
Rot. Bonds2

About [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone

[5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone (PubChem CID 68770206) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone
PubChem CID68770206
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name[5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone
SMILESNC1CC(C(=O)N2CCOCC2)=CCC1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H19F3N2O2/c18-13-9-15(20)14(19)8-12(13)11-2-1-10(7-16(11)21)17(23)22-3-5-24-6-4-22/h1,8-9,11,16H,2-7,21H2
InChIKeyIBMJZDRXFPILND-UHFFFAOYSA-N
XLogP2.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone (CID 68770206) is [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone is NC1CC(C(=O)N2CCOCC2)=CCC1c1cc(F)c(F)cc1F.
What is the InChIKey of [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone?
The InChIKey is IBMJZDRXFPILND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-13-9-15(20)14(19)8-12(13)11-2-1-10(7-16(11)21)17(23)22-3-5-24-6-4-22/h1,8-9,11,16H,2-7,21H2.
What are the key properties of [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone?
[5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone has a molecular weight of 340.35 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-(2,4,5-trifluorophenyl)cyclohexen-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 68770206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).