N-(2-bromoethyl)-2,3,4-trifluorobenzamide

C9H7BrF3NO — CID 79749872

IUPACN-(2-bromoethyl)-2,3,4-trifluorobenzamide
SMILESO=C(NCCBr)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H7BrF3NO/c10-3-4-14-9(15)5-1-2-6(11)8(13)7(5)12/h1-2H,3-4H2,(H,14,15)
InChIKeyJAUCRANNWJIEKX-UHFFFAOYSA-N
MW282.06 g/mol
LogP2.23
Rot. Bonds3

About N-(2-bromoethyl)-2,3,4-trifluorobenzamide

N-(2-bromoethyl)-2,3,4-trifluorobenzamide (PubChem CID 79749872) has the molecular formula C9H7BrF3NO and a molecular weight of 282.06 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,3,4-trifluorobenzamide
PubChem CID79749872
Molecular FormulaC9H7BrF3NO
Molecular Weight282.06 g/mol
Exact Mass280.97
IUPAC NameN-(2-bromoethyl)-2,3,4-trifluorobenzamide
SMILESO=C(NCCBr)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H7BrF3NO/c10-3-4-14-9(15)5-1-2-6(11)8(13)7(5)12/h1-2H,3-4H2,(H,14,15)
InChIKeyJAUCRANNWJIEKX-UHFFFAOYSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108542400
2,3,4-trifluoro-N-(6-iodohexyl)benzamide
CID 107848024
N-(3-bromo-2,2-dimethylpropyl)-2,3,4-trifluorobenzamide
CID 115364841
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574420
2,3,4-trifluoro-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 108539998
2,3,4-trifluoro-N-[(2-fluorophenyl)methyl]benzamide
CID 110755457

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,3,4-trifluorobenzamide?
The IUPAC name of N-(2-bromoethyl)-2,3,4-trifluorobenzamide (CID 79749872) is N-(2-bromoethyl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(2-bromoethyl)-2,3,4-trifluorobenzamide is O=C(NCCBr)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(2-bromoethyl)-2,3,4-trifluorobenzamide?
The InChIKey is JAUCRANNWJIEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO/c10-3-4-14-9(15)5-1-2-6(11)8(13)7(5)12/h1-2H,3-4H2,(H,14,15).
What are the key properties of N-(2-bromoethyl)-2,3,4-trifluorobenzamide?
N-(2-bromoethyl)-2,3,4-trifluorobenzamide has a molecular weight of 282.06 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 79749872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).