N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide

C11H12BrF2NO3 — CID 107729136

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCBr)CC(F)F
InChIInChI=1S/C11H12BrF2NO3/c12-3-4-15(6-10(13)14)11(18)7-1-2-8(16)9(17)5-7/h1-2,5,10,16-17H,3-4,6H2
InChIKeyWEAPNRIWIAOFBH-UHFFFAOYSA-N
MW324.12 g/mol
LogP2.20
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide (PubChem CID 107729136) has the molecular formula C11H12BrF2NO3 and a molecular weight of 324.12 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide
PubChem CID107729136
Molecular FormulaC11H12BrF2NO3
Molecular Weight324.12 g/mol
Exact Mass323.00
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide
SMILESO=C(c1ccc(O)c(O)c1)N(CCBr)CC(F)F
InChIInChI=1S/C11H12BrF2NO3/c12-3-4-15(6-10(13)14)11(18)7-1-2-8(16)9(17)5-7/h1-2,5,10,16-17H,3-4,6H2
InChIKeyWEAPNRIWIAOFBH-UHFFFAOYSA-N
XLogP2.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-3-chloro-N-(2,2-difluoroethyl)-4-iodobenzamide
CID 107491616
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-5-methylbenzamide
CID 107491889
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzamide
CID 107491591
4-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxybenzamide
CID 107491830
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-methylpyridine-3-carboxamide
CID 107491529
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide
CID 107491672
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide
CID 107491853
N-(2-bromoethyl)-2,6-dichloro-N-(2,2-difluoroethyl)benzamide
CID 107491837
2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-fluorobenzamide
CID 107491527
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2H-triazole-4-carboxamide
CID 107491755
N-(2-bromoethyl)-N-(2,2-difluoroethyl)quinoline-2-carboxamide
CID 107491794
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4,5-dimethylthiophene-2-carboxamide
CID 107491841

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide (CID 107729136) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide is O=C(c1ccc(O)c(O)c1)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide?
The InChIKey is WEAPNRIWIAOFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO3/c12-3-4-15(6-10(13)14)11(18)7-1-2-8(16)9(17)5-7/h1-2,5,10,16-17H,3-4,6H2.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide has a molecular weight of 324.12 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107729136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).