N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide

C12H12Cl2F2N2O3 — CID 107867708

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12Cl2F2N2O3/c1-2-12(5-13,6-14)17-11(19)8-3-7(15)4-9(10(8)16)18(20)21/h3-4H,2,5-6H2,1H3,(H,17,19)
InChIKeyWUFQFBWOKYFJPN-UHFFFAOYSA-N
MW341.14 g/mol
LogP3.23
Rot. Bonds6

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide

N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide (PubChem CID 107867708) has the molecular formula C12H12Cl2F2N2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
PubChem CID107867708
Molecular FormulaC12H12Cl2F2N2O3
Molecular Weight341.14 g/mol
Exact Mass340.02
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
SMILESCCC(CCl)(CCl)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12Cl2F2N2O3/c1-2-12(5-13,6-14)17-11(19)8-3-7(15)4-9(10(8)16)18(20)21/h3-4H,2,5-6H2,1H3,(H,17,19)
InChIKeyWUFQFBWOKYFJPN-UHFFFAOYSA-N
XLogP3.23
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 53.23
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

N-[1-chloro-2-(chloromethyl)butan-2-yl]-4,5-difluoro-2-nitrobenzamide
CID 107867431
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-nitrobenzamide
CID 107866662
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
N-(1-ethylcyclobutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122311
N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
CID 114304453
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
(2R)-2-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121611

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide (CID 107867708) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide is CCC(CCl)(CCl)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide?
The InChIKey is WUFQFBWOKYFJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F2N2O3/c1-2-12(5-13,6-14)17-11(19)8-3-7(15)4-9(10(8)16)18(20)21/h3-4H,2,5-6H2,1H3,(H,17,19).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide has a molecular weight of 341.14 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107867708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).