2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine

C18H19ClF2N2O5 — CID 34721910

IUPAC2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine
SMILESCOc1cc(CN(C)CCOc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H19ClF2N2O5/c1-22(6-7-27-14-5-3-4-13(19)9-14)11-12-8-16(26-2)17(28-18(20)21)10-15(12)23(24)25/h3-5,8-10,18H,6-7,11H2,1-2H3
InChIKeyUAFOVISSMYRMKZ-UHFFFAOYSA-N
MW416.81 g/mol
LogP4.37
Rot. Bonds10

About 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine

2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine (PubChem CID 34721910) has the molecular formula C18H19ClF2N2O5 and a molecular weight of 416.81 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine
PubChem CID34721910
Molecular FormulaC18H19ClF2N2O5
Molecular Weight416.81 g/mol
Exact Mass416.10
IUPAC Name2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine
SMILESCOc1cc(CN(C)CCOc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H19ClF2N2O5/c1-22(6-7-27-14-5-3-4-13(19)9-14)11-12-8-16(26-2)17(28-18(20)21)10-15(12)23(24)25/h3-5,8-10,18H,6-7,11H2,1-2H3
InChIKeyUAFOVISSMYRMKZ-UHFFFAOYSA-N
XLogP4.37
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine?
The IUPAC name of 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine (CID 34721910) is 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine?
The canonical SMILES for 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine is COc1cc(CN(C)CCOc2cccc(Cl)c2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine?
The InChIKey is UAFOVISSMYRMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O5/c1-22(6-7-27-14-5-3-4-13(19)9-14)11-12-8-16(26-2)17(28-18(20)21)10-15(12)23(24)25/h3-5,8-10,18H,6-7,11H2,1-2H3.
What are the key properties of 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine?
2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine has a molecular weight of 416.81 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-N-methylethanamine is sourced from PubChem (CID 34721910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).