methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate

C16H14F3N3O2 — CID 59168073

IUPACmethyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccncc1NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O2/c1-24-15(23)6-5-11-7-8-20-10-14(11)22-21-13-4-2-3-12(9-13)16(17,18)19/h2-10,21-22H,1H3/b6-5+
InChIKeyFJAMQOVDTOSVKR-AATRIKPKSA-N
MW337.30 g/mol
LogP3.73
Rot. Bonds5

About methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate

methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate (PubChem CID 59168073) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate
PubChem CID59168073
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Namemethyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccncc1NNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O2/c1-24-15(23)6-5-11-7-8-20-10-14(11)22-21-13-4-2-3-12(9-13)16(17,18)19/h2-10,21-22H,1H3/b6-5+
InChIKeyFJAMQOVDTOSVKR-AATRIKPKSA-N
XLogP3.73
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate
CID 90931098
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
3-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 105071549
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
(E)-3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
CID 87539381
3-[3-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-4-pyridinyl]prop-2-enoic acid
CID 176541928
methyl 3-[2-(hydroxymethyl)-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479615
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970965
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate (CID 59168073) is methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1ccncc1NNc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate?
The InChIKey is FJAMQOVDTOSVKR-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-24-15(23)6-5-11-7-8-20-10-14(11)22-21-13-4-2-3-12(9-13)16(17,18)19/h2-10,21-22H,1H3/b6-5+.
What are the key properties of methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate?
methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate has a molecular weight of 337.30 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]-4-pyridinyl]prop-2-enoate is sourced from PubChem (CID 59168073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).