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

C12H14BrF2NO3 — CID 107491724

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(CCBr)CC(F)F)c1O
InChIInChI=1S/C12H14BrF2NO3/c1-19-9-4-2-3-8(11(9)17)12(18)16(6-5-13)7-10(14)15/h2-4,10,17H,5-7H2,1H3
InChIKeyYKUDYPJKVMWHLK-UHFFFAOYSA-N
MW338.15 g/mol
LogP2.50
Rot. Bonds6

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

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide (PubChem CID 107491724) has the molecular formula C12H14BrF2NO3 and a molecular weight of 338.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide
PubChem CID107491724
Molecular FormulaC12H14BrF2NO3
Molecular Weight338.15 g/mol
Exact Mass337.01
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(CCBr)CC(F)F)c1O
InChIInChI=1S/C12H14BrF2NO3/c1-19-9-4-2-3-8(11(9)17)12(18)16(6-5-13)7-10(14)15/h2-4,10,17H,5-7H2,1H3
InChIKeyYKUDYPJKVMWHLK-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-hydroxy-2-methylbenzamide
CID 107491853
2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-N-propylbenzamide
CID 60655994
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-5-methylbenzamide
CID 107491889
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)-2-methylfuran-3-carboxamide
CID 107491884
N-(3-aminopropyl)-2-hydroxy-3-methoxy-N-propylbenzamide
CID 43136539
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-3-methoxy-4-nitrobenzamide
CID 107491672
2-[(2-amino-2-oxoethyl)-(2-hydroxy-3-methoxybenzoyl)amino]acetic acid
CID 107433916
N-(2-bromoethyl)-N-ethyl-2-hydroxy-3-methylbenzamide
CID 80660648
2-[(2-hydroxy-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 60832023
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-2-ethoxybenzamide
CID 107493431

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide (CID 107491724) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide is COc1cccc(C(=O)N(CCBr)CC(F)F)c1O.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide?
The InChIKey is YKUDYPJKVMWHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO3/c1-19-9-4-2-3-8(11(9)17)12(18)16(6-5-13)7-10(14)15/h2-4,10,17H,5-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide has a molecular weight of 338.15 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-2-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 107491724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).