ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate

C12H12F2N2O2 — CID 134650214

IUPACethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)F)cc(C#N)c1CN
InChIInChI=1S/C12H12F2N2O2/c1-2-18-12(17)9-4-7(11(13)14)3-8(5-15)10(9)6-16/h3-4,11H,2,6,16H2,1H3
InChIKeyLDTJTXZHDOLUPP-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate

ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate (PubChem CID 134650214) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate
PubChem CID134650214
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)F)cc(C#N)c1CN
InChIInChI=1S/C12H12F2N2O2/c1-2-18-12(17)9-4-7(11(13)14)3-8(5-15)10(9)6-16/h3-4,11H,2,6,16H2,1H3
InChIKeyLDTJTXZHDOLUPP-UHFFFAOYSA-N
XLogP2.13
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyano-5-(difluoromethyl)-2-formylbenzoate
CID 134642303
ethyl 5-(aminomethyl)-3-cyano-2-(difluoromethyl)benzoate
CID 134650235
ethyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134614253
ethyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134614320
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134655251
ethyl 2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoate
CID 134645499
ethyl 3-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614746
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504
ethyl 5-(aminomethyl)-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134686538
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 2-(chloromethyl)-3-cyano-5-methylbenzoate
CID 131611900
ethyl 2-bromo-4-cyano-3-(difluoromethyl)benzoate
CID 134650269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate (CID 134650214) is ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate is CCOC(=O)c1cc(C(F)F)cc(C#N)c1CN.
What is the InChIKey of ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate?
The InChIKey is LDTJTXZHDOLUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-2-18-12(17)9-4-7(11(13)14)3-8(5-15)10(9)6-16/h3-4,11H,2,6,16H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate?
ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate has a molecular weight of 254.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-cyano-5-(difluoromethyl)benzoate is sourced from PubChem (CID 134650214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).