propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate

C17H17F3N2O2 — CID 100628805

IUPACpropan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
SMILESCC(C)OC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(N)c1
InChIInChI=1S/C17H17F3N2O2/c1-10(2)24-16(23)11-6-7-15(14(21)8-11)22-13-5-3-4-12(9-13)17(18,19)20/h3-10,22H,21H2,1-2H3
InChIKeyYDNSVRVFTLXGOQ-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.60
Rot. Bonds4

About propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate

propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 100628805) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
PubChem CID100628805
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Namepropan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
SMILESCC(C)OC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(N)c1
InChIInChI=1S/C17H17F3N2O2/c1-10(2)24-16(23)11-6-7-15(14(21)8-11)22-13-5-3-4-12(9-13)17(18,19)20/h3-10,22H,21H2,1-2H3
InChIKeyYDNSVRVFTLXGOQ-UHFFFAOYSA-N
XLogP4.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394
methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
CID 138680910
2-N-[3-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 3729763
CID 166493171
CID 166493171
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
CID 7781697
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
propyl 5-amino-2-[3-(trifluoromethyl)anilino]benzoate
CID 100647977
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
CID 54422821
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate (CID 100628805) is propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate is CC(C)OC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(N)c1.
What is the InChIKey of propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is YDNSVRVFTLXGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-10(2)24-16(23)11-6-7-15(14(21)8-11)22-13-5-3-4-12(9-13)17(18,19)20/h3-10,22H,21H2,1-2H3.
What are the key properties of propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate?
propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 338.33 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 100628805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).