N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide

C17H16F3N3O3 — CID 133347713

IUPACN-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide
SMILESCNC(=O)c1ccc(Nc2cccc(CCC(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16F3N3O3/c1-21-16(24)12-5-6-14(15(10-12)23(25)26)22-13-4-2-3-11(9-13)7-8-17(18,19)20/h2-6,9-10,22H,7-8H2,1H3,(H,21,24)
InChIKeyRBIYOHSKTMBQJR-UHFFFAOYSA-N
MW367.33 g/mol
LogP4.19
Rot. Bonds6

About N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide

N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide (PubChem CID 133347713) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide
PubChem CID133347713
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC NameN-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide
SMILESCNC(=O)c1ccc(Nc2cccc(CCC(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16F3N3O3/c1-21-16(24)12-5-6-14(15(10-12)23(25)26)22-13-4-2-3-11(9-13)7-8-17(18,19)20/h2-6,9-10,22H,7-8H2,1H3,(H,21,24)
InChIKeyRBIYOHSKTMBQJR-UHFFFAOYSA-N
XLogP4.19
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 54.19
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

4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
CID 133347698
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-anilino-3-nitrobenzoic acid
CID 3824366
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698
4-(3-hydroxyanilino)-3-nitro-N-phenylbenzamide
CID 84819036
5-nitro-2-N-[3-(3,3,3-trifluoropropyl)phenyl]pyrimidine-2,4-diamine
CID 133347703
4-anilino-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-nitrobenzamide
CID 55720906
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-anilino-3-nitrobenzamide
CID 38809102

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide?
The IUPAC name of N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide (CID 133347713) is N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide.
What is the SMILES notation for N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide?
The canonical SMILES for N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide is CNC(=O)c1ccc(Nc2cccc(CCC(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide?
The InChIKey is RBIYOHSKTMBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-21-16(24)12-5-6-14(15(10-12)23(25)26)22-13-4-2-3-11(9-13)7-8-17(18,19)20/h2-6,9-10,22H,7-8H2,1H3,(H,21,24).
What are the key properties of N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide?
N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide has a molecular weight of 367.33 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide is sourced from PubChem (CID 133347713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).