N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide

C11H12ClF2NO — CID 83180651

IUPACN-(4-chlorobutan-2-yl)-3,5-difluorobenzamide
SMILESCC(CCCl)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H12ClF2NO/c1-7(2-3-12)15-11(16)8-4-9(13)6-10(14)5-8/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyWQQRUXLKZBBMAZ-UHFFFAOYSA-N
MW247.67 g/mol
LogP2.71
Rot. Bonds4

About N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide

N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide (PubChem CID 83180651) has the molecular formula C11H12ClF2NO and a molecular weight of 247.67 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-3,5-difluorobenzamide
PubChem CID83180651
Molecular FormulaC11H12ClF2NO
Molecular Weight247.67 g/mol
Exact Mass247.06
IUPAC NameN-(4-chlorobutan-2-yl)-3,5-difluorobenzamide
SMILESCC(CCCl)NC(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H12ClF2NO/c1-7(2-3-12)15-11(16)8-4-9(13)6-10(14)5-8/h4-7H,2-3H2,1H3,(H,15,16)
InChIKeyWQQRUXLKZBBMAZ-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.67
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorobutan-2-yl)-3,5-dihydroxybenzamide
CID 107706110
3,5-difluoro-N-[(2R,4R)-4-hydroxypentan-2-yl]benzamide
CID 97350116
3,5-difluoro-N-(3-methylbutan-2-yl)benzamide
CID 78795162
3-amino-5-fluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83183642
N-(4-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 83188294
N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-fluorobenzamide;hydrochloride
CID 120507470
N-(4-chlorobutan-2-yl)pyridine-4-carboxamide
CID 83178432
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
CID 106355065
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 18162420
3,5-dichloro-N-(5-chloropentan-2-yl)benzamide
CID 114305934

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide (CID 83180651) is N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide is CC(CCCl)NC(=O)c1cc(F)cc(F)c1.
What is the InChIKey of N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide?
The InChIKey is WQQRUXLKZBBMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO/c1-7(2-3-12)15-11(16)8-4-9(13)6-10(14)5-8/h4-7H,2-3H2,1H3,(H,15,16).
What are the key properties of N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide?
N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide has a molecular weight of 247.67 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-3,5-difluorobenzamide is sourced from PubChem (CID 83180651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).