4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C16H12BrF3N2O3 — CID 71861066

IUPAC4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCC(NC(=O)c1ccc(Br)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N2O3/c1-9(10-3-2-4-11(7-10)16(18,19)20)21-15(23)13-6-5-12(17)8-14(13)22(24)25/h2-9H,1H3,(H,21,23)
InChIKeyMGJLKEZNJXSPOL-UHFFFAOYSA-N
MW417.18 g/mol
LogP4.87
Rot. Bonds4

About 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide

4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 71861066) has the molecular formula C16H12BrF3N2O3 and a molecular weight of 417.18 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID71861066
Molecular FormulaC16H12BrF3N2O3
Molecular Weight417.18 g/mol
Exact Mass416.00
IUPAC Name4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCC(NC(=O)c1ccc(Br)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N2O3/c1-9(10-3-2-4-11(7-10)16(18,19)20)21-15(23)13-6-5-12(17)8-14(13)22(24)25/h2-9H,1H3,(H,21,23)
InChIKeyMGJLKEZNJXSPOL-UHFFFAOYSA-N
XLogP4.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
5-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 51150524
2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide
CID 95288182
5-chloro-2-fluoro-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 25444134
2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 176877638
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide
CID 107025551
2,5-dimethyl-1-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrole-3-carboxamide
CID 112764014
2-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 78778446
3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46597776
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
N-[(2R)-4-(dimethylamino)butan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 96563326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 71861066) is 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide is CC(NC(=O)c1ccc(Br)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is MGJLKEZNJXSPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O3/c1-9(10-3-2-4-11(7-10)16(18,19)20)21-15(23)13-6-5-12(17)8-14(13)22(24)25/h2-9H,1H3,(H,21,23).
What are the key properties of 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 417.18 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 71861066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).