methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate

C13H15F3N2O3 — CID 168652302

IUPACmethyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCCNc1ccc(C(F)(F)F)cc1NC=O
InChIInChI=1S/C13H15F3N2O3/c1-21-12(20)3-2-6-17-10-5-4-9(13(14,15)16)7-11(10)18-8-19/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19)
InChIKeyFXPXWGMWWGZMJY-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.64
Rot. Bonds7

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

methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate (PubChem CID 168652302) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate
PubChem CID168652302
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Namemethyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate
SMILESCOC(=O)CCCNc1ccc(C(F)(F)F)cc1NC=O
InChIInChI=1S/C13H15F3N2O3/c1-21-12(20)3-2-6-17-10-5-4-9(13(14,15)16)7-11(10)18-8-19/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19)
InChIKeyFXPXWGMWWGZMJY-UHFFFAOYSA-N
XLogP2.64
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
methyl 4-[2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)anilino]butanoate
CID 168639762
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
4-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]butanamide
CID 119290972
methyl 4-(2-chloro-4-fluoroanilino)butanoate
CID 43377980
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 4-(2-cyano-4-fluoroanilino)butanoate
CID 82015683
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
3-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]propanamide
CID 119290966
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate (CID 168652302) is methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate is COC(=O)CCCNc1ccc(C(F)(F)F)cc1NC=O.
What is the InChIKey of methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate?
The InChIKey is FXPXWGMWWGZMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-21-12(20)3-2-6-17-10-5-4-9(13(14,15)16)7-11(10)18-8-19/h4-5,7-8,17H,2-3,6H2,1H3,(H,18,19).
What are the key properties of methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate?
methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate has a molecular weight of 304.27 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 168652302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).