4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide

C12H14BrClFNO2 — CID 106155489

IUPAC4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide
SMILESCOCC(CCCl)NC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrClFNO2/c1-18-7-9(4-5-14)16-12(17)8-2-3-10(13)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyRODXZVQFHSIPDC-UHFFFAOYSA-N
MW338.60 g/mol
LogP2.96
Rot. Bonds6

About 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide

4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide (PubChem CID 106155489) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide
PubChem CID106155489
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC Name4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide
SMILESCOCC(CCCl)NC(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrClFNO2/c1-18-7-9(4-5-14)16-12(17)8-2-3-10(13)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)
InChIKeyRODXZVQFHSIPDC-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 52.96
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-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(4-chloro-1-methoxybutan-2-yl)-3-hydroxy-4-iodobenzamide
CID 106155621
N-(4-chloro-1-methoxybutan-2-yl)-3-methoxy-4-methylbenzamide
CID 114151199
N-(4-chloro-1-methoxybutan-2-yl)benzamide
CID 106154813
4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
CID 114163209
3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-4-methylbenzamide
CID 113264488
4-amino-3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151971
3,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzamide
CID 114078926
N-(1-aminopentan-2-yl)-4-bromo-3-fluorobenzamide
CID 65190911
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
4-chloro-N-(4-chloro-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106155438

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide?
The IUPAC name of 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide (CID 106155489) is 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide.
What is the SMILES notation for 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide?
The canonical SMILES for 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide is COCC(CCCl)NC(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide?
The InChIKey is RODXZVQFHSIPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2/c1-18-7-9(4-5-14)16-12(17)8-2-3-10(13)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide?
4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide has a molecular weight of 338.60 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-chloro-1-methoxybutan-2-yl)-3-fluorobenzamide is sourced from PubChem (CID 106155489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).