N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide

C13H16ClF2NO — CID 113272540

IUPACN-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide
SMILESCC(C)CC(CCl)NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H16ClF2NO/c1-8(2)5-10(7-14)17-13(18)11-6-9(15)3-4-12(11)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18)
InChIKeyQJRNHOLVMXLPRL-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.35
Rot. Bonds5

About N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide

N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide (PubChem CID 113272540) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide
PubChem CID113272540
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide
SMILESCC(C)CC(CCl)NC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H16ClF2NO/c1-8(2)5-10(7-14)17-13(18)11-6-9(15)3-4-12(11)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18)
InChIKeyQJRNHOLVMXLPRL-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

2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide
CID 114300908
N-(4-chlorobutan-2-yl)-2,5-difluorobenzamide
CID 83188294
5-chloro-N-(1-chlorobutan-2-yl)-2-fluorobenzamide
CID 114294205
5-amino-2-fluoro-N-(1-hydroxy-4-methylpentan-2-yl)benzamide
CID 61242019
5-chloro-2-fluoro-N-(4-methylpentan-2-yl)benzamide
CID 61146087
N-(1-chloro-3-methoxypropan-2-yl)-5-fluoro-2-methylbenzamide
CID 106182347
2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide
CID 113272456
N-(4-bromobutan-2-yl)-2,5-difluorobenzamide
CID 83180348
N-(3-chlorobutyl)-2,5-difluorobenzamide
CID 114301989
2,4-dibromo-N-(1-chloro-4-methylpentan-2-yl)benzamide
CID 107941159
N-(1-chloro-4-methylpentan-2-yl)-2-methoxybenzamide
CID 113272537
N-(1-chloro-4-methylpentan-2-yl)-2-iodobenzamide
CID 114300843

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide (CID 113272540) is N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide is CC(C)CC(CCl)NC(=O)c1cc(F)ccc1F.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide?
The InChIKey is QJRNHOLVMXLPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-8(2)5-10(7-14)17-13(18)11-6-9(15)3-4-12(11)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,17,18).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide?
N-(1-chloro-4-methylpentan-2-yl)-2,5-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-2-yl)-2,5-difluorobenzamide is sourced from PubChem (CID 113272540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).