ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate

C18H28FNO2 — CID 21319318

IUPACethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate
SMILESCCOC(=O)CCCCC(NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H28FNO2/c1-4-22-18(21)8-6-5-7-17(14(2)3)20-13-15-9-11-16(19)12-10-15/h9-12,14,17,20H,4-8,13H2,1-3H3
InChIKeyIXNDSEURBCWFKX-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.06
Rot. Bonds10

About ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate

ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate (PubChem CID 21319318) has the molecular formula C18H28FNO2 and a molecular weight of 309.43 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate
PubChem CID21319318
Molecular FormulaC18H28FNO2
Molecular Weight309.43 g/mol
Exact Mass309.21
IUPAC Nameethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate
SMILESCCOC(=O)CCCCC(NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C18H28FNO2/c1-4-22-18(21)8-6-5-7-17(14(2)3)20-13-15-9-11-16(19)12-10-15/h9-12,14,17,20H,4-8,13H2,1-3H3
InChIKeyIXNDSEURBCWFKX-UHFFFAOYSA-N
XLogP4.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate?
The IUPAC name of ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate (CID 21319318) is ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate.
What is the SMILES notation for ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate?
The canonical SMILES for ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate is CCOC(=O)CCCCC(NCc1ccc(F)cc1)C(C)C.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate?
The InChIKey is IXNDSEURBCWFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO2/c1-4-22-18(21)8-6-5-7-17(14(2)3)20-13-15-9-11-16(19)12-10-15/h9-12,14,17,20H,4-8,13H2,1-3H3.
What are the key properties of ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate?
ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate has a molecular weight of 309.43 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methylamino]-7-methyloctanoate is sourced from PubChem (CID 21319318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).