ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate

C17H26FNO2 — CID 14268869

IUPACethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate
SMILESCCOC(=O)CCCC(NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C17H26FNO2/c1-4-21-17(20)7-5-6-16(13(2)3)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12H2,1-3H3
InChIKeyYHPXLWWQMBPEJA-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.67
Rot. Bonds9

About ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate

ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate (PubChem CID 14268869) has the molecular formula C17H26FNO2 and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate
PubChem CID14268869
Molecular FormulaC17H26FNO2
Molecular Weight295.40 g/mol
Exact Mass295.19
IUPAC Nameethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate
SMILESCCOC(=O)CCCC(NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C17H26FNO2/c1-4-21-17(20)7-5-6-16(13(2)3)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12H2,1-3H3
InChIKeyYHPXLWWQMBPEJA-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate (CID 14268869) is ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate is CCOC(=O)CCCC(NCc1ccc(F)cc1)C(C)C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate?
The InChIKey is YHPXLWWQMBPEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO2/c1-4-21-17(20)7-5-6-16(13(2)3)19-12-14-8-10-15(18)11-9-14/h8-11,13,16,19H,4-7,12H2,1-3H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate?
ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate has a molecular weight of 295.40 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylamino]-6-methylheptanoate is sourced from PubChem (CID 14268869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).