N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide

C15H12F3N3O3 — CID 4657864

IUPACN-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N3O3/c1-9(22)19-11-3-5-12(6-4-11)20-13-7-2-10(15(16,17)18)8-14(13)21(23)24/h2-8,20H,1H3,(H,19,22)
InChIKeyKJDVOEFQEGCCHA-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.32
Rot. Bonds4

About N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide

N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide (PubChem CID 4657864) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
PubChem CID4657864
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC NameN-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N3O3/c1-9(22)19-11-3-5-12(6-4-11)20-13-7-2-10(15(16,17)18)8-14(13)21(23)24/h2-8,20H,1H3,(H,19,22)
InChIKeyKJDVOEFQEGCCHA-UHFFFAOYSA-N
XLogP4.32
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.32
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-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
ethyl 2-[4-[2-nitro-4-(trifluoromethyl)anilino]phenoxy]butanoate
CID 12877485
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide?
The IUPAC name of N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide (CID 4657864) is N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide?
The canonical SMILES for N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide?
The InChIKey is KJDVOEFQEGCCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-9(22)19-11-3-5-12(6-4-11)20-13-7-2-10(15(16,17)18)8-14(13)21(23)24/h2-8,20H,1H3,(H,19,22).
What are the key properties of N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide?
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide has a molecular weight of 339.27 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide is sourced from PubChem (CID 4657864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).