N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide

C12H14ClF2NO — CID 114305446

IUPACN-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide
SMILESCC(C)C(CCl)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C12H14ClF2NO/c1-7(2)10(6-13)16-12(17)11-8(14)4-3-5-9(11)15/h3-5,7,10H,6H2,1-2H3,(H,16,17)
InChIKeyODZJPQSSYBEUAH-UHFFFAOYSA-N
MW261.70 g/mol
LogP2.96
Rot. Bonds4

About N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide

N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide (PubChem CID 114305446) has the molecular formula C12H14ClF2NO and a molecular weight of 261.70 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide
PubChem CID114305446
Molecular FormulaC12H14ClF2NO
Molecular Weight261.70 g/mol
Exact Mass261.07
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide
SMILESCC(C)C(CCl)NC(=O)c1c(F)cccc1F
InChIInChI=1S/C12H14ClF2NO/c1-7(2)10(6-13)16-12(17)11-8(14)4-3-5-9(11)15/h3-5,7,10H,6H2,1-2H3,(H,16,17)
InChIKeyODZJPQSSYBEUAH-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79253084
N-(2-chloro-1-methoxyethyl)-2,6-difluorobenzamide
CID 10999433
2-chloro-6-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 79252320
2-chloro-6-fluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 113254965
N-(5-chloropentan-2-yl)-2,6-difluorobenzamide
CID 114305791
N-(1-chloro-3-methylbutan-2-yl)-3,4,5-trifluorobenzamide
CID 113273517
4-chloro-N-(1-chloro-3-methylbutan-2-yl)benzamide
CID 114305535
N-(1-chloro-3-methylbutan-2-yl)-3-fluoro-4-methylbenzamide
CID 114305513
2,6-difluoro-N-(3-oxopentan-2-yl)benzamide
CID 64991673
N-(1-chloro-3-methylbutan-2-yl)-3-methylbenzamide
CID 114305541
[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]-trihydroxyboranuide
CID 53301829
[(1R)-1-[(2,6-difluorobenzoyl)amino]ethyl]boronic acid
CID 53324253

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide (CID 114305446) is N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide is CC(C)C(CCl)NC(=O)c1c(F)cccc1F.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide?
The InChIKey is ODZJPQSSYBEUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO/c1-7(2)10(6-13)16-12(17)11-8(14)4-3-5-9(11)15/h3-5,7,10H,6H2,1-2H3,(H,16,17).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide?
N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide has a molecular weight of 261.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 114305446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).