2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine

C23H29F2NO — CID 3132849

IUPAC2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCCC1(C)CC(CCNCc2ccc(F)cc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H29F2NO/c1-3-22(2)17-23(13-15-27-22,19-6-10-21(25)11-7-19)12-14-26-16-18-4-8-20(24)9-5-18/h4-11,26H,3,12-17H2,1-2H3
InChIKeyDBJXADIIVXDBFH-UHFFFAOYSA-N
MW373.49 g/mol
LogP5.36
Rot. Bonds7

About 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine

2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 3132849) has the molecular formula C23H29F2NO and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID3132849
Molecular FormulaC23H29F2NO
Molecular Weight373.49 g/mol
Exact Mass373.22
IUPAC Name2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCCC1(C)CC(CCNCc2ccc(F)cc2)(c2ccc(F)cc2)CCO1
InChIInChI=1S/C23H29F2NO/c1-3-22(2)17-23(13-15-27-22,19-6-10-21(25)11-7-19)12-14-26-16-18-4-8-20(24)9-5-18/h4-11,26H,3,12-17H2,1-2H3
InChIKeyDBJXADIIVXDBFH-UHFFFAOYSA-N
XLogP5.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine (CID 3132849) is 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine is CCC1(C)CC(CCNCc2ccc(F)cc2)(c2ccc(F)cc2)CCO1.
What is the InChIKey of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is DBJXADIIVXDBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO/c1-3-22(2)17-23(13-15-27-22,19-6-10-21(25)11-7-19)12-14-26-16-18-4-8-20(24)9-5-18/h4-11,26H,3,12-17H2,1-2H3.
What are the key properties of 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 373.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 3132849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).