ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate

C19H28FNO2 — CID 174680580

IUPACethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)C(F)N(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H28FNO2/c1-3-23-19(22)15(2)18(20)21(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4,6-7,10-11,15,17-18H,3,5,8-9,12-14H2,1-2H3
InChIKeyLCQUTRUYIZAQQG-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.32
Rot. Bonds7

About ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate

ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate (PubChem CID 174680580) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate
PubChem CID174680580
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Nameethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)C(F)N(Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C19H28FNO2/c1-3-23-19(22)15(2)18(20)21(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4,6-7,10-11,15,17-18H,3,5,8-9,12-14H2,1-2H3
InChIKeyLCQUTRUYIZAQQG-UHFFFAOYSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate?
The IUPAC name of ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate (CID 174680580) is ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate?
The canonical SMILES for ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate is CCOC(=O)C(C)C(F)N(Cc1ccccc1)C1CCCCC1.
What is the InChIKey of ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate?
The InChIKey is LCQUTRUYIZAQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-3-23-19(22)15(2)18(20)21(17-12-8-5-9-13-17)14-16-10-6-4-7-11-16/h4,6-7,10-11,15,17-18H,3,5,8-9,12-14H2,1-2H3.
What are the key properties of ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate?
ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate has a molecular weight of 321.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(cyclohexyl)amino]-3-fluoro-2-methylpropanoate is sourced from PubChem (CID 174680580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).