methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate

C12H11F3N2O2 — CID 61497788

IUPACmethyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H11F3N2O2/c1-7(11(18)19-2)17-10-4-3-9(12(13,14)15)5-8(10)6-16/h3-5,7,17H,1-2H3
InChIKeyWWVWPTMJODBSRX-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate

methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate (PubChem CID 61497788) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
PubChem CID61497788
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)C(C)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H11F3N2O2/c1-7(11(18)19-2)17-10-4-3-9(12(13,14)15)5-8(10)6-16/h3-5,7,17H,1-2H3
InChIKeyWWVWPTMJODBSRX-UHFFFAOYSA-N
XLogP2.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
CID 115911092
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
methyl 2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 63036312
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
(2S)-2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]butanamide
CID 103930468
2-[2-cyano-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 61264554
N-[2-cyano-4-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 112556194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate (CID 61497788) is methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate is COC(=O)C(C)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is WWVWPTMJODBSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-7(11(18)19-2)17-10-4-3-9(12(13,14)15)5-8(10)6-16/h3-5,7,17H,1-2H3.
What are the key properties of methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate?
methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 272.23 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 61497788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).