N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide

C11H11BrF2N2O3 — CID 106441102

IUPACN-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
SMILESCN(CCCBr)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H11BrF2N2O3/c1-15(6-2-5-12)11(17)9-7(13)3-4-8(10(9)14)16(18)19/h3-4H,2,5-6H2,1H3
InChIKeySQKBWDWTTSRELT-UHFFFAOYSA-N
MW337.12 g/mol
LogP2.73
Rot. Bonds5

About N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide

N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide (PubChem CID 106441102) has the molecular formula C11H11BrF2N2O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
PubChem CID106441102
Molecular FormulaC11H11BrF2N2O3
Molecular Weight337.12 g/mol
Exact Mass335.99
IUPAC NameN-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
SMILESCN(CCCBr)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H11BrF2N2O3/c1-15(6-2-5-12)11(17)9-7(13)3-4-8(10(9)14)16(18)19/h3-4H,2,5-6H2,1H3
InChIKeySQKBWDWTTSRELT-UHFFFAOYSA-N
XLogP2.73
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 52.73
H-Bond Donors ≤ 50
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

2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
CID 104956238
2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107123144
N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 103740005
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
CID 106307788
2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 79758984
N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
N-(2,2-difluoroethyl)-2,6-difluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107479182

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide (CID 106441102) is N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide is CN(CCCBr)C(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide?
The InChIKey is SQKBWDWTTSRELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O3/c1-15(6-2-5-12)11(17)9-7(13)3-4-8(10(9)14)16(18)19/h3-4H,2,5-6H2,1H3.
What are the key properties of N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide?
N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide has a molecular weight of 337.12 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 106441102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).