[[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide

C12H10ClF3N3O3- — CID 163748502

IUPAC[[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide
SMILESCOC(=O)/C(=C/c1ccc(OC(F)(F)F)c(Cl)c1)CNN=[N-]
InChIInChI=1S/C12H10ClF3N3O3/c1-21-11(20)8(6-18-19-17)4-7-2-3-10(9(13)5-7)22-12(14,15)16/h2-5H,6H2,1H3,(H-,17,18)/q-1/b8-4+
InChIKeyFXBYZMNZCXUAGW-XBXARRHUSA-N
MW336.68 g/mol
LogP3.32
Rot. Bonds6

About [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide

[[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide (PubChem CID 163748502) has the molecular formula C12H10ClF3N3O3- and a molecular weight of 336.68 g/mol. Its IUPAC name is [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide.

Molecular Properties

Compound Name[[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide
PubChem CID163748502
Molecular FormulaC12H10ClF3N3O3-
Molecular Weight336.68 g/mol
Exact Mass336.04
IUPAC Name[[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide
SMILESCOC(=O)/C(=C/c1ccc(OC(F)(F)F)c(Cl)c1)CNN=[N-]
InChIInChI=1S/C12H10ClF3N3O3/c1-21-11(20)8(6-18-19-17)4-7-2-3-10(9(13)5-7)22-12(14,15)16/h2-5H,6H2,1H3,(H-,17,18)/q-1/b8-4+
InChIKeyFXBYZMNZCXUAGW-XBXARRHUSA-N
XLogP3.32
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

methyl (E)-2-(aminomethyl)-3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 129276425
methyl (E)-2-(azidomethyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enoate
CID 129247605
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456410
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
CID 146002660
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059
3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 123489109
methyl (E)-3-(4-chlorophenyl)-2-[[(E)-3-(4-chlorophenyl)-2-methoxycarbonylprop-2-enoxy]methyl]prop-2-enoate
CID 24874490
amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
CID 174912242

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide?
The IUPAC name of [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide (CID 163748502) is [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide.
What is the SMILES notation for [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide?
The canonical SMILES for [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide is COC(=O)/C(=C/c1ccc(OC(F)(F)F)c(Cl)c1)CNN=[N-].
What is the InChIKey of [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide?
The InChIKey is FXBYZMNZCXUAGW-XBXARRHUSA-N. The full InChI is InChI=1S/C12H10ClF3N3O3/c1-21-11(20)8(6-18-19-17)4-7-2-3-10(9(13)5-7)22-12(14,15)16/h2-5H,6H2,1H3,(H-,17,18)/q-1/b8-4+.
What are the key properties of [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide?
[[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide has a molecular weight of 336.68 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-2-methoxycarbonylprop-2-enyl]hydrazinylidene]azanide is sourced from PubChem (CID 163748502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).