N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide

C13H16ClF2NO — CID 106354787

IUPACN-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide
SMILESCC(C)C(CCCl)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16ClF2NO/c1-8(2)12(5-6-14)17-13(18)10-4-3-9(15)7-11(10)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)
InChIKeyWMBGSXQHSKSEDA-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.35
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide

N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide (PubChem CID 106354787) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide
PubChem CID106354787
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide
SMILESCC(C)C(CCCl)NC(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H16ClF2NO/c1-8(2)12(5-6-14)17-13(18)10-4-3-9(15)7-11(10)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)
InChIKeyWMBGSXQHSKSEDA-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.35
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

N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide
CID 114177723
2-chloro-4-fluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 103750829
N-(1-chloro-4-methylpentan-3-yl)-2,4-dimethylbenzamide
CID 114177660
N-(1-chloro-4-methylpentan-3-yl)-2,4-dihydroxybenzamide
CID 106354678
4-chloro-N-(4-chlorobutan-2-yl)-2-fluorobenzamide
CID 83187469
N-(4-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 83188294
3-chloro-N-(1-chloro-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106354949
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
CID 106354586
N-(1-aminopropan-2-yl)-2,4-difluorobenzamide
CID 63731532
N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide
CID 114305601
N-(1-chloro-4-methylpentan-3-yl)-2-hydroxy-5-methylbenzamide
CID 114177673
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide (CID 106354787) is N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide is CC(C)C(CCCl)NC(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide?
The InChIKey is WMBGSXQHSKSEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-8(2)12(5-6-14)17-13(18)10-4-3-9(15)7-11(10)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide?
N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide has a molecular weight of 275.73 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide is sourced from PubChem (CID 106354787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).