ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate

C16H19F2NO2 — CID 70818765

IUPACethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccccc2)CCC(F)(F)C1
InChIInChI=1S/C16H19F2NO2/c1-2-21-15(20)13-10-16(17,18)9-8-14(13)19-11-12-6-4-3-5-7-12/h3-7,19H,2,8-11H2,1H3
InChIKeyPNKYAWGVYGRJGH-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.41
Rot. Bonds5

About ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate

ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate (PubChem CID 70818765) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate
PubChem CID70818765
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nameethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(NCc2ccccc2)CCC(F)(F)C1
InChIInChI=1S/C16H19F2NO2/c1-2-21-15(20)13-10-16(17,18)9-8-14(13)19-11-12-6-4-3-5-7-12/h3-7,19H,2,8-11H2,1H3
InChIKeyPNKYAWGVYGRJGH-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate (CID 70818765) is ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate is CCOC(=O)C1=C(NCc2ccccc2)CCC(F)(F)C1.
What is the InChIKey of ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate?
The InChIKey is PNKYAWGVYGRJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-2-21-15(20)13-10-16(17,18)9-8-14(13)19-11-12-6-4-3-5-7-12/h3-7,19H,2,8-11H2,1H3.
What are the key properties of ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate?
ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate has a molecular weight of 295.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylamino)-5,5-difluorocyclohexene-1-carboxylate is sourced from PubChem (CID 70818765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).