methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate

C13H13F3N2O2 — CID 115911092

IUPACmethyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CC(C)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H13F3N2O2/c1-8(5-12(19)20-2)18-11-4-3-10(13(14,15)16)6-9(11)7-17/h3-4,6,8,18H,5H2,1-2H3
InChIKeyOXPDXEZVCOLVNY-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate

methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate (PubChem CID 115911092) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
PubChem CID115911092
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Namemethyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CC(C)Nc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H13F3N2O2/c1-8(5-12(19)20-2)18-11-4-3-10(13(14,15)16)6-9(11)7-17/h3-4,6,8,18H,5H2,1-2H3
InChIKeyOXPDXEZVCOLVNY-UHFFFAOYSA-N
XLogP2.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-cyano-4-(trifluoromethyl)anilino]propanoate
CID 61497788
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 112556172
N-[2-cyano-4-(trifluoromethyl)phenyl]propanamide
CID 112556165
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
CID 114898911
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
N-[2-cyano-4-(trifluoromethyl)phenyl]-3-(propan-2-ylamino)propanamide
CID 115911205
2-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]-4-methoxybutanamide
CID 115911190
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate (CID 115911092) is methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate is COC(=O)CC(C)Nc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate?
The InChIKey is OXPDXEZVCOLVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-8(5-12(19)20-2)18-11-4-3-10(13(14,15)16)6-9(11)7-17/h3-4,6,8,18H,5H2,1-2H3.
What are the key properties of methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate?
methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate has a molecular weight of 286.25 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyano-4-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 115911092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).