N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide

C12H14BrF2NO2 — CID 107491853

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)N(CCBr)CC(F)F
InChIInChI=1S/C12H14BrF2NO2/c1-8-9(3-2-4-10(8)17)12(18)16(6-5-13)7-11(14)15/h2-4,11,17H,5-7H2,1H3
InChIKeyNEAVTIVGZRDKLX-UHFFFAOYSA-N
MW322.15 g/mol
LogP2.80
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide (PubChem CID 107491853) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide
PubChem CID107491853
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide
SMILESCc1c(O)cccc1C(=O)N(CCBr)CC(F)F
InChIInChI=1S/C12H14BrF2NO2/c1-8-9(3-2-4-10(8)17)12(18)16(6-5-13)7-11(14)15/h2-4,11,17H,5-7H2,1H3
InChIKeyNEAVTIVGZRDKLX-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-5-methylbenzamide
CID 107491889
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide
CID 107491724
4-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxybenzamide
CID 107491830
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-methylfuran-3-carboxamide
CID 107491884
N-[2-(dimethylamino)ethyl]-3-hydroxy-2-methyl-N-(2-methylpropyl)benzamide
CID 82829732
N-(2-bromoethyl)-2,6-dichloro-N-(2,2-difluoroethyl)benzamide
CID 107491837
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3,4-dihydroxybenzamide
CID 107729136
N-ethyl-3-hydroxy-2-methyl-N-(2-methylpropyl)benzamide
CID 82830028
2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-fluorobenzamide
CID 107491527
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methylfuran-2-carboxamide
CID 107491528
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-6-methylpyridine-3-carboxamide
CID 107491529
N-(2-bromoethyl)-3-chloro-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492398

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide (CID 107491853) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide is Cc1c(O)cccc1C(=O)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide?
The InChIKey is NEAVTIVGZRDKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-8-9(3-2-4-10(8)17)12(18)16(6-5-13)7-11(14)15/h2-4,11,17H,5-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide has a molecular weight of 322.15 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 107491853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).