methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate

C13H14F2N2O2 — CID 107933615

IUPACmethyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C13H14F2N2O2/c1-8(13(18)19-3)7-17(2)10-5-4-9(6-16)11(14)12(10)15/h4-5,8H,7H2,1-3H3
InChIKeyCJUULXVIBNFEPY-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate

methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate (PubChem CID 107933615) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate
PubChem CID107933615
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Namemethyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C13H14F2N2O2/c1-8(13(18)19-3)7-17(2)10-5-4-9(6-16)11(14)12(10)15/h4-5,8H,7H2,1-3H3
InChIKeyCJUULXVIBNFEPY-UHFFFAOYSA-N
XLogP2.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyano-2,3-difluoro-N-propan-2-ylanilino)acetamide
CID 107933584
methyl 2-(4-cyano-N-ethyl-2,3-difluoroanilino)acetate
CID 107933593
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 107933486
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888
4-[cyclopropylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933424
2,3-difluoro-4-[2-methoxyethyl(2-methylpropyl)amino]benzonitrile
CID 107933567
methyl 3-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-2-methylpropanoate
CID 107535760
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
methyl 3-[(3-cyano-2-fluorophenyl)methylsulfinyl]-2-methylpropanoate
CID 107119223
3-[2-cyano-N-methyl-4-(trifluoromethyl)anilino]-N,2-dimethylpropanamide
CID 75482314
3-(4-cyano-2,3-difluoroanilino)butanamide
CID 107934186

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate (CID 107933615) is methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate is COC(=O)C(C)CN(C)c1ccc(C#N)c(F)c1F.
What is the InChIKey of methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate?
The InChIKey is CJUULXVIBNFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-8(13(18)19-3)7-17(2)10-5-4-9(6-16)11(14)12(10)15/h4-5,8H,7H2,1-3H3.
What are the key properties of methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate?
methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate has a molecular weight of 268.26 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-2,3-difluoro-N-methylanilino)-2-methylpropanoate is sourced from PubChem (CID 107933615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).