N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine

C17H23F2NO2 — CID 56513244

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine
SMILESCCOc1cc(CN(C)C2C=CCCC2)ccc1OC(F)F
InChIInChI=1S/C17H23F2NO2/c1-3-21-16-11-13(9-10-15(16)22-17(18)19)12-20(2)14-7-5-4-6-8-14/h5,7,9-11,14,17H,3-4,6,8,12H2,1-2H3
InChIKeyWMJMNJNCDBRUJE-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.23
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine (PubChem CID 56513244) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine
PubChem CID56513244
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine
SMILESCCOc1cc(CN(C)C2C=CCCC2)ccc1OC(F)F
InChIInChI=1S/C17H23F2NO2/c1-3-21-16-11-13(9-10-15(16)22-17(18)19)12-20(2)14-7-5-4-6-8-14/h5,7,9-11,14,17H,3-4,6,8,12H2,1-2H3
InChIKeyWMJMNJNCDBRUJE-UHFFFAOYSA-N
XLogP4.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine (CID 56513244) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine is CCOc1cc(CN(C)C2C=CCCC2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine?
The InChIKey is WMJMNJNCDBRUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-3-21-16-11-13(9-10-15(16)22-17(18)19)12-20(2)14-7-5-4-6-8-14/h5,7,9-11,14,17H,3-4,6,8,12H2,1-2H3.
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine has a molecular weight of 311.37 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methylcyclohex-2-en-1-amine is sourced from PubChem (CID 56513244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).