N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide

C12H11BrF5NO2 — CID 106156113

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
SMILESCOCC(CCBr)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11BrF5NO2/c1-21-4-5(2-3-13)19-12(20)6-7(14)9(16)11(18)10(17)8(6)15/h5H,2-4H2,1H3,(H,19,20)
InChIKeyQOTQSIGGVOWIKZ-UHFFFAOYSA-N
MW376.12 g/mol
LogP2.91
Rot. Bonds6

About N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide

N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide (PubChem CID 106156113) has the molecular formula C12H11BrF5NO2 and a molecular weight of 376.12 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
PubChem CID106156113
Molecular FormulaC12H11BrF5NO2
Molecular Weight376.12 g/mol
Exact Mass374.99
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide
SMILESCOCC(CCBr)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H11BrF5NO2/c1-21-4-5(2-3-13)19-12(20)6-7(14)9(16)11(18)10(17)8(6)15/h5H,2-4H2,1H3,(H,19,20)
InChIKeyQOTQSIGGVOWIKZ-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-1-methoxybutan-2-yl)-3,4,5-trifluorobenzamide
CID 106156143
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(4-bromo-1-methoxybutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 106155995
N-(4-bromo-1-methoxybutan-2-yl)-2,5-difluorobenzamide
CID 106156307
N-(4-bromo-1-methoxybutan-2-yl)-5-fluoro-2-hydroxybenzamide
CID 106156181
N-(4-bromo-1-methoxybutan-2-yl)-2-fluoro-5-methylbenzamide
CID 106156531
N-(4-bromo-1-methoxybutan-2-yl)-3,5-dimethoxybenzamide
CID 106156481
N-(4-bromo-1-methoxybutan-2-yl)-3-fluoropyridine-4-carboxamide
CID 106155981
N-(4-bromo-1-methoxybutan-2-yl)-4-hydroxy-3-methylbenzamide
CID 106156204
N-(5-bromopentan-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 114316556
6-bromo-N-(4-bromo-1-methoxybutan-2-yl)naphthalene-2-carboxamide
CID 106156588
N-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide (CID 106156113) is N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide is COCC(CCBr)NC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is QOTQSIGGVOWIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF5NO2/c1-21-4-5(2-3-13)19-12(20)6-7(14)9(16)11(18)10(17)8(6)15/h5H,2-4H2,1H3,(H,19,20).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide?
N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 376.12 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 106156113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).