4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide

C16H14F3N3O4 — CID 46511788

IUPAC4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O4/c17-16(18,19)9-26-12-4-1-10(2-5-12)8-21-15(23)11-3-6-13(20)14(7-11)22(24)25/h1-7H,8-9,20H2,(H,21,23)
InChIKeyCBRLNMKFNPACDU-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.05
Rot. Bonds6

About 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide

4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide (PubChem CID 46511788) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
PubChem CID46511788
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Name4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14F3N3O4/c17-16(18,19)9-26-12-4-1-10(2-5-12)8-21-15(23)11-3-6-13(20)14(7-11)22(24)25/h1-7H,8-9,20H2,(H,21,23)
InChIKeyCBRLNMKFNPACDU-UHFFFAOYSA-N
XLogP3.05
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293255
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722
4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 55849464
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
3-acetamido-4-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 86991144
4-amino-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939713
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]furan-3-carboxamide
CID 18149564
4-amino-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 60515981
4-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 71864161
(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
CID 31174918
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide (CID 46511788) is 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide is Nc1ccc(C(=O)NCc2ccc(OCC(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
The InChIKey is CBRLNMKFNPACDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c17-16(18,19)9-26-12-4-1-10(2-5-12)8-21-15(23)11-3-6-13(20)14(7-11)22(24)25/h1-7H,8-9,20H2,(H,21,23).
What are the key properties of 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide?
4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide has a molecular weight of 369.30 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 46511788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).