methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

C17H17F3N3O4+ — CID 9366427

IUPACmethyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16F3N3O4/c1-22(10-12-2-6-14(7-3-12)23(25)26)11-16(24)21-13-4-8-15(9-5-13)27-17(18,19)20/h2-9H,10-11H2,1H3,(H,21,24)/p+1
InChIKeyUAAHEEFZGAQUQH-UHFFFAOYSA-O
MW384.33 g/mol
LogP2.15
Rot. Bonds7

About methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium

methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (PubChem CID 9366427) has the molecular formula C17H17F3N3O4+ and a molecular weight of 384.33 g/mol. Its IUPAC name is methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.

Molecular Properties

Compound Namemethyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
PubChem CID9366427
Molecular FormulaC17H17F3N3O4+
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Namemethyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16F3N3O4/c1-22(10-12-2-6-14(7-3-12)23(25)26)11-16(24)21-13-4-8-15(9-5-13)27-17(18,19)20/h2-9H,10-11H2,1H3,(H,21,24)/p+1
InChIKeyUAAHEEFZGAQUQH-UHFFFAOYSA-O
XLogP2.15
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
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-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
methyl-[(5-methylfuran-2-yl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9102772
[2-(methoxycarbonylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366371
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
[2-(diethylamino)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366798
[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 2512023
1,3-benzodioxol-5-ylmethyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8746156
(4-ethoxyphenyl)methyl-[2-(4-ethylanilino)-2-oxoethyl]-methylazanium
CID 8799368
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778305
methyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366235
[2-(azocan-1-yl)-2-oxoethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 8642357
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366621

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The IUPAC name of methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium (CID 9366427) is methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium.
What is the SMILES notation for methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The canonical SMILES for methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is C[NH+](CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
The InChIKey is UAAHEEFZGAQUQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16F3N3O4/c1-22(10-12-2-6-14(7-3-12)23(25)26)11-16(24)21-13-4-8-15(9-5-13)27-17(18,19)20/h2-9H,10-11H2,1H3,(H,21,24)/p+1.
What are the key properties of methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium?
methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium has a molecular weight of 384.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium is sourced from PubChem (CID 9366427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).