ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate

C12H20FNO2 — CID 91591161

IUPACethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1/N=C/C(C)F
InChIInChI=1S/C12H20FNO2/c1-3-16-12(15)10-6-4-5-7-11(10)14-8-9(2)13/h8-11H,3-7H2,1-2H3/b14-8+
InChIKeyKBVDKWVDLIEAQX-RIYZIHGNSA-N
MW229.29 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate

ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate (PubChem CID 91591161) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate
PubChem CID91591161
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Nameethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1/N=C/C(C)F
InChIInChI=1S/C12H20FNO2/c1-3-16-12(15)10-6-4-5-7-11(10)14-8-9(2)13/h8-11H,3-7H2,1-2H3/b14-8+
InChIKeyKBVDKWVDLIEAQX-RIYZIHGNSA-N
XLogP2.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate (CID 91591161) is ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate is CCOC(=O)C1CCCCC1/N=C/C(C)F.
What is the InChIKey of ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate?
The InChIKey is KBVDKWVDLIEAQX-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H20FNO2/c1-3-16-12(15)10-6-4-5-7-11(10)14-8-9(2)13/h8-11H,3-7H2,1-2H3/b14-8+.
What are the key properties of ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate?
ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate has a molecular weight of 229.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoropropylideneamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 91591161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).