3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid

C18H14F6N2O4 — CID 87669692

IUPAC3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid
SMILESNc1cccc(C(F)(F)F)c1.O=C(O)/C=C(/Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8F3NO4.C7H6F3N/c12-11(13,14)6-2-1-3-7(4-6)15-8(10(18)19)5-9(16)17;8-7(9,10)5-2-1-3-6(11)4-5/h1-5,15H,(H,16,17)(H,18,19);1-4H,11H2/b8-5+;
InChIKeyUZDNLZAFVVURTG-HAAWTFQLSA-N
MW436.31 g/mol
LogP4.46
Rot. Bonds4

About 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid

3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid (PubChem CID 87669692) has the molecular formula C18H14F6N2O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid
PubChem CID87669692
Molecular FormulaC18H14F6N2O4
Molecular Weight436.31 g/mol
Exact Mass436.09
IUPAC Name3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid
SMILESNc1cccc(C(F)(F)F)c1.O=C(O)/C=C(/Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H8F3NO4.C7H6F3N/c12-11(13,14)6-2-1-3-7(4-6)15-8(10(18)19)5-9(16)17;8-7(9,10)5-2-1-3-6(11)4-5/h1-5,15H,(H,16,17)(H,18,19);1-4H,11H2/b8-5+;
InChIKeyUZDNLZAFVVURTG-HAAWTFQLSA-N
XLogP4.46
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(trifluoromethyl)anilino]hex-2-enoic acid
CID 69353361
5-amino-2-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28543225
5-amino-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 121356240
aniline;3-(trifluoromethyl)aniline
CID 160634583
methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
CID 3124212
sulfuric acid;3-(trifluoromethyl)aniline
CID 171926683
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 5386948
(Z)-1,3-diphenyl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 53385273
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid?
The IUPAC name of 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid (CID 87669692) is 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid.
What is the SMILES notation for 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid?
The canonical SMILES for 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid is Nc1cccc(C(F)(F)F)c1.O=C(O)/C=C(/Nc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid?
The InChIKey is UZDNLZAFVVURTG-HAAWTFQLSA-N. The full InChI is InChI=1S/C11H8F3NO4.C7H6F3N/c12-11(13,14)6-2-1-3-7(4-6)15-8(10(18)19)5-9(16)17;8-7(9,10)5-2-1-3-6(11)4-5/h1-5,15H,(H,16,17)(H,18,19);1-4H,11H2/b8-5+;.
What are the key properties of 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid?
3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid has a molecular weight of 436.31 g/mol, XLogP of 4.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)aniline;(E)-2-[3-(trifluoromethyl)anilino]but-2-enedioic acid is sourced from PubChem (CID 87669692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).