[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide

C13H15F3N3O3- — CID 163569920

IUPAC[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
SMILESCC/C(=C(\C)N)C([NH-])Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N3O3/c1-3-9(7(2)17)12(18)22-11-5-4-8(13(14,15)16)6-10(11)19(20)21/h4-6,12,18H,3,17H2,1-2H3/q-1/b9-7-
InChIKeyFYLRSGHXGLHNAT-CLFYSBASSA-N
MW318.27 g/mol
LogP4.01
Rot. Bonds5

About [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide

[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide (PubChem CID 163569920) has the molecular formula C13H15F3N3O3- and a molecular weight of 318.27 g/mol. Its IUPAC name is [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide.

Molecular Properties

Compound Name[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
PubChem CID163569920
Molecular FormulaC13H15F3N3O3-
Molecular Weight318.27 g/mol
Exact Mass318.11
IUPAC Name[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide
SMILESCC/C(=C(\C)N)C([NH-])Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N3O3/c1-3-9(7(2)17)12(18)22-11-5-4-8(13(14,15)16)6-10(11)19(20)21/h4-6,12,18H,3,17H2,1-2H3/q-1/b9-7-
InChIKeyFYLRSGHXGLHNAT-CLFYSBASSA-N
XLogP4.01
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
3-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoic acid
CID 103224146
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]prop-2-en-1-amine
CID 103067417
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 95932170
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 8565508

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide?
The IUPAC name of [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide (CID 163569920) is [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide.
What is the SMILES notation for [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide?
The canonical SMILES for [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide is CC/C(=C(\C)N)C([NH-])Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide?
The InChIKey is FYLRSGHXGLHNAT-CLFYSBASSA-N. The full InChI is InChI=1S/C13H15F3N3O3/c1-3-9(7(2)17)12(18)22-11-5-4-8(13(14,15)16)6-10(11)19(20)21/h4-6,12,18H,3,17H2,1-2H3/q-1/b9-7-.
What are the key properties of [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide?
[(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide has a molecular weight of 318.27 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-ethyl-1-[2-nitro-4-(trifluoromethyl)phenoxy]but-2-enyl]azanide is sourced from PubChem (CID 163569920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).