2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide

C12H14BrClFNO2 — CID 55186683

IUPAC2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide
SMILESCOCC(Cl)CN(C)C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H14BrClFNO2/c1-16(6-8(14)7-18-2)12(17)10-4-3-9(15)5-11(10)13/h3-5,8H,6-7H2,1-2H3
InChIKeyILTRGNBKWFWBEX-UHFFFAOYSA-N
MW338.60 g/mol
LogP2.91
Rot. Bonds5

About 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide

2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide (PubChem CID 55186683) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide
PubChem CID55186683
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC Name2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide
SMILESCOCC(Cl)CN(C)C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C12H14BrClFNO2/c1-16(6-8(14)7-18-2)12(17)10-4-3-9(15)5-11(10)13/h3-5,8H,6-7H2,1-2H3
InChIKeyILTRGNBKWFWBEX-UHFFFAOYSA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-3-methoxypropyl)-2,4-difluoro-N-methylbenzamide
CID 55186682
5-bromo-N-(2-chloro-3-methoxypropyl)-N,2-dimethylbenzamide
CID 65309176
5-bromo-N-(2-chloro-3-methoxypropyl)-N-methylthiophene-2-carboxamide
CID 63397906
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
CID 55183856
2-bromo-N-(2-ethoxyethyl)-4-fluoro-N-methylbenzamide
CID 81055309
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
CID 114018651
2-bromo-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82951741
4-fluoro-2-hydroxy-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 103863065
N-(2-chloro-3-methoxypropyl)-2,6-dimethoxy-N-methylbenzamide
CID 63397918
2-bromo-4-fluoro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 31750922
N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide
CID 63398005
2-bromo-4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzamide
CID 61380894

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide?
The IUPAC name of 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide (CID 55186683) is 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide is COCC(Cl)CN(C)C(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide?
The InChIKey is ILTRGNBKWFWBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2/c1-16(6-8(14)7-18-2)12(17)10-4-3-9(15)5-11(10)13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide?
2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide has a molecular weight of 338.60 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 55186683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).