(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid

C17H19F3N4O4 — CID 142617885

IUPAC(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid
SMILESN#CC1(c2ccc(OC(F)(F)F)cc2)CCC(O/C(N)=C(/NN)C(=O)O)CC1
InChIInChI=1S/C17H19F3N4O4/c18-17(19,20)28-12-3-1-10(2-4-12)16(9-21)7-5-11(6-8-16)27-14(22)13(24-23)15(25)26/h1-4,11,24H,5-8,22-23H2,(H,25,26)/b14-13+
InChIKeyADCAAXITVFZOHC-BUHFOSPRSA-N
MW400.36 g/mol
LogP1.98
Rot. Bonds6

About (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid

(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid (PubChem CID 142617885) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid
PubChem CID142617885
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid
SMILESN#CC1(c2ccc(OC(F)(F)F)cc2)CCC(O/C(N)=C(/NN)C(=O)O)CC1
InChIInChI=1S/C17H19F3N4O4/c18-17(19,20)28-12-3-1-10(2-4-12)16(9-21)7-5-11(6-8-16)27-14(22)13(24-23)15(25)26/h1-4,11,24H,5-8,22-23H2,(H,25,26)/b14-13+
InChIKeyADCAAXITVFZOHC-BUHFOSPRSA-N
XLogP1.98
TPSA143.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid
CID 142617773
(E)-3-amino-2-hydrazinyl-3-[4-(trifluoromethoxy)phenoxy]prop-2-enoic acid
CID 142618625
(E)-3-amino-2-hydrazinyl-3-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanylprop-2-enoic acid
CID 142618046
(E)-3-amino-3-cyclohexylsulfanyl-2-hydrazinylprop-2-enoic acid;1-chloro-4-(trifluoromethoxy)benzene
CID 142618583
2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbohydrazide
CID 163323833
(Z)-3-amino-2-hydrazinyl-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enoic acid
CID 142618437
(E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid
CID 155746214
(2S)-N-[(3S)-5-amino-5-oxo-1-phenylpent-1-yn-3-yl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 169171670
[4-(trifluoromethoxy)phenyl] N-aminocarbamate
CID 143175748
cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 68673345
(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;N,N-dimethyl-3-phenoxypropan-1-amine
CID 142618099
2-[4-(trifluoromethoxy)phenoxy]acetohydrazide
CID 2777305

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid (CID 142617885) is (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid is N#CC1(c2ccc(OC(F)(F)F)cc2)CCC(O/C(N)=C(/NN)C(=O)O)CC1.
What is the InChIKey of (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid?
The InChIKey is ADCAAXITVFZOHC-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c18-17(19,20)28-12-3-1-10(2-4-12)16(9-21)7-5-11(6-8-16)27-14(22)13(24-23)15(25)26/h1-4,11,24H,5-8,22-23H2,(H,25,26)/b14-13+.
What are the key properties of (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid?
(E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid has a molecular weight of 400.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[4-cyano-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-2-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 142617885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).