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

C13H13BrF5NO — CID 106168958

IUPACN-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide
SMILESCCC(C)(CCBr)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13BrF5NO/c1-3-13(2,4-5-14)20-12(21)6-7(15)9(17)11(19)10(18)8(6)16/h3-5H2,1-2H3,(H,20,21)
InChIKeyXPAHOXPZSXZJGB-UHFFFAOYSA-N
MW374.15 g/mol
LogP4.07
Rot. Bonds5

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

N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide (PubChem CID 106168958) has the molecular formula C13H13BrF5NO and a molecular weight of 374.15 g/mol. Its IUPAC name is N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide
PubChem CID106168958
Molecular FormulaC13H13BrF5NO
Molecular Weight374.15 g/mol
Exact Mass373.01
IUPAC NameN-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide
SMILESCCC(C)(CCBr)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13BrF5NO/c1-3-13(2,4-5-14)20-12(21)6-7(15)9(17)11(19)10(18)8(6)16/h3-5H2,1-2H3,(H,20,21)
InChIKeyXPAHOXPZSXZJGB-UHFFFAOYSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-bromo-N-(1-bromo-3-methylpentan-3-yl)-2-fluorobenzamide
CID 106169569
4-bromo-N-(1-bromo-3-methylpentan-3-yl)-3-methylbenzamide
CID 114153164
N-(1-bromo-3-methylpentan-3-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 106168814
3-bromo-N-(1-bromo-3-methylpentan-3-yl)-4-chlorobenzamide
CID 106169560
N-(1-amino-3-methylpentan-3-yl)-2,6-difluoro-3-methylbenzamide
CID 106164208
4,5-dibromo-N-(1-bromo-3-methylpentan-3-yl)thiophene-2-carboxamide
CID 106168914
4-bromo-N-(1-chloro-3-methylpentan-3-yl)-2,6-difluorobenzamide
CID 114153064
3-bromo-N-(1-bromo-3-methylpentan-3-yl)-5-chlorobenzamide
CID 106169473
N-(1-bromo-3-methylpentan-3-yl)-2,5-dichlorothiophene-3-carboxamide
CID 106169060
N-(1-bromo-3-methylpentan-3-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 106169527
5-bromo-N-(1-bromo-3-methylpentan-3-yl)pyridine-2-carboxamide
CID 106169604
N-(1-bromo-3-methylpentan-3-yl)-2-chloro-4-methylbenzamide
CID 106169565

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide (CID 106168958) is N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide is CCC(C)(CCBr)NC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is XPAHOXPZSXZJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF5NO/c1-3-13(2,4-5-14)20-12(21)6-7(15)9(17)11(19)10(18)8(6)16/h3-5H2,1-2H3,(H,20,21).
What are the key properties of N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide?
N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 374.15 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylpentan-3-yl)-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 106168958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).