N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide

C13H15ClF2N2O3 — CID 106354586

IUPACN-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
SMILESCC(C)C(CCCl)NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClF2N2O3/c1-7(2)11(3-4-14)17-13(19)8-5-9(15)10(16)6-12(8)18(20)21/h5-7,11H,3-4H2,1-2H3,(H,17,19)
InChIKeyUHZYEIDTIJAXTM-UHFFFAOYSA-N
MW320.72 g/mol
LogP3.26
Rot. Bonds6

About N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide

N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide (PubChem CID 106354586) has the molecular formula C13H15ClF2N2O3 and a molecular weight of 320.72 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
PubChem CID106354586
Molecular FormulaC13H15ClF2N2O3
Molecular Weight320.72 g/mol
Exact Mass320.07
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
SMILESCC(C)C(CCCl)NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClF2N2O3/c1-7(2)11(3-4-14)17-13(19)8-5-9(15)10(16)6-12(8)18(20)21/h5-7,11H,3-4H2,1-2H3,(H,17,19)
InChIKeyUHZYEIDTIJAXTM-UHFFFAOYSA-N
XLogP3.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
2,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 106352916
N-(1-chloro-4-methylpentan-3-yl)-2,4-difluorobenzamide
CID 106354787
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519
4,5-difluoro-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115902025
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4,5-difluoro-2-nitrobenzamide
CID 107867431
5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
CID 62152144
N-(1-chloro-4-methylpentan-3-yl)-2-fluoro-4-methoxybenzamide
CID 114177723
N-(5-chloropentan-2-yl)-5-methyl-2-nitrobenzamide
CID 114305846
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
N-(1-chloropropan-2-yl)-5-fluoro-2-nitrobenzamide
CID 114299406

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide (CID 106354586) is N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide is CC(C)C(CCCl)NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide?
The InChIKey is UHZYEIDTIJAXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2N2O3/c1-7(2)11(3-4-14)17-13(19)8-5-9(15)10(16)6-12(8)18(20)21/h5-7,11H,3-4H2,1-2H3,(H,17,19).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide?
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide has a molecular weight of 320.72 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 106354586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).