N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide

C12H14ClFN2O3 — CID 113273671

IUPACN-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
SMILESCC(CCCl)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClFN2O3/c1-8(2-3-13)7-15-12(17)9-4-10(14)6-11(5-9)16(18)19/h4-6,8H,2-3,7H2,1H3,(H,15,17)
InChIKeyKDRLXMSGBPOETG-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.73
Rot. Bonds6

About N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide

N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide (PubChem CID 113273671) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
PubChem CID113273671
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC NameN-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
SMILESCC(CCCl)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClFN2O3/c1-8(2-3-13)7-15-12(17)9-4-10(14)6-11(5-9)16(18)19/h4-6,8H,2-3,7H2,1H3,(H,15,17)
InChIKeyKDRLXMSGBPOETG-UHFFFAOYSA-N
XLogP2.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.73
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-(4-bromo-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113276169
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104784808
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
N-(4-chloro-2-methylbutyl)-2,5-difluorobenzamide
CID 114306301
ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide (CID 113273671) is N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide is CC(CCCl)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide?
The InChIKey is KDRLXMSGBPOETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-8(2-3-13)7-15-12(17)9-4-10(14)6-11(5-9)16(18)19/h4-6,8H,2-3,7H2,1H3,(H,15,17).
What are the key properties of N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide?
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide has a molecular weight of 288.71 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 113273671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).