(E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid

C16H10F3N3O2 — CID 87539381

IUPAC(E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccncc1N=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)12-2-1-3-13(8-12)21-10-22-14-9-20-7-6-11(14)4-5-15(23)24/h1-9H,(H,23,24)/b5-4+
InChIKeyGTPKACBNDWIRPD-SNAWJCMRSA-N
MW333.27 g/mol
LogP4.34
Rot. Bonds4

About (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid

(E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid (PubChem CID 87539381) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
PubChem CID87539381
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name(E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccncc1N=C=Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)12-2-1-3-13(8-12)21-10-22-14-9-20-7-6-11(14)4-5-15(23)24/h1-9H,(H,23,24)/b5-4+
InChIKeyGTPKACBNDWIRPD-SNAWJCMRSA-N
XLogP4.34
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
CID 176541928
methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate
CID 90931098
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692
methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate
CID 59168073
(E)-3-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621939
(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622161
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
4-[(E)-2-carboxyethenyl]pyridine-3-carboxylic acid
CID 131232837
(E)-3-isoquinolin-8-ylprop-2-enoic acid
CID 82580096
(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313346
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid (CID 87539381) is (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccncc1N=C=Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid?
The InChIKey is GTPKACBNDWIRPD-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)12-2-1-3-13(8-12)21-10-22-14-9-20-7-6-11(14)4-5-15(23)24/h1-9H,(H,23,24)/b5-4+.
What are the key properties of (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid?
(E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid has a molecular weight of 333.27 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 87539381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).