N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide

C11H9BrF4N2O3 — CID 107492675

IUPACN-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(c1ccc(F)cc1[N+](=O)[O-])N(CCBr)CC(F)(F)F
InChIInChI=1S/C11H9BrF4N2O3/c12-3-4-17(6-11(14,15)16)10(19)8-2-1-7(13)5-9(8)18(20)21/h1-2,5H,3-4,6H2
InChIKeySGWABCAIFNJTAL-UHFFFAOYSA-N
MW373.10 g/mol
LogP3.13
Rot. Bonds5

About N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide

N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 107492675) has the molecular formula C11H9BrF4N2O3 and a molecular weight of 373.10 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID107492675
Molecular FormulaC11H9BrF4N2O3
Molecular Weight373.10 g/mol
Exact Mass371.97
IUPAC NameN-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(c1ccc(F)cc1[N+](=O)[O-])N(CCBr)CC(F)(F)F
InChIInChI=1S/C11H9BrF4N2O3/c12-3-4-17(6-11(14,15)16)10(19)8-2-1-7(13)5-9(8)18(20)21/h1-2,5H,3-4,6H2
InChIKeySGWABCAIFNJTAL-UHFFFAOYSA-N
XLogP3.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.10
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(2-aminoethyl)-N-ethyl-4-fluoro-2-nitrobenzamide
CID 114231088
N-(2-bromoethyl)-2,4-dihydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107726301
4-bromo-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620551
N-(2-chloroethyl)-4-fluoro-2-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107491968
2-bromo-5-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60757036
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
2,5-dibromo-N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 107966465
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
CID 104858227
N-(2-bromoethyl)-N-ethyl-2,4-difluorobenzamide
CID 80661130
N-(2-aminoethyl)-5-fluoro-2-hydroxy-N-(2,2,2-trifluoroethyl)benzamide
CID 107493495
N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
CID 80660162

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide (CID 107492675) is N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide is O=C(c1ccc(F)cc1[N+](=O)[O-])N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SGWABCAIFNJTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4N2O3/c12-3-4-17(6-11(14,15)16)10(19)8-2-1-7(13)5-9(8)18(20)21/h1-2,5H,3-4,6H2.
What are the key properties of N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide?
N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 373.10 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 107492675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).