N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide

C11H13F2N3O3 — CID 79773252

IUPACN-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
SMILESNCCCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H13F2N3O3/c12-7-3-4-8(16(18)19)10(13)9(7)11(17)15-6-2-1-5-14/h3-4H,1-2,5-6,14H2,(H,15,17)
InChIKeyOGMZWBFCFPHTBA-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.34
Rot. Bonds6

About N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide

N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide (PubChem CID 79773252) has the molecular formula C11H13F2N3O3 and a molecular weight of 273.24 g/mol. Its IUPAC name is N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
PubChem CID79773252
Molecular FormulaC11H13F2N3O3
Molecular Weight273.24 g/mol
Exact Mass273.09
IUPAC NameN-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
SMILESNCCCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H13F2N3O3/c12-7-3-4-8(16(18)19)10(13)9(7)11(17)15-6-2-1-5-14/h3-4H,1-2,5-6,14H2,(H,15,17)
InChIKeyOGMZWBFCFPHTBA-UHFFFAOYSA-N
XLogP1.34
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
CID 106307788
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
CID 103740040
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
2,6-difluoro-3-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 103740642
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide (CID 79773252) is N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide is NCCCCNC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide?
The InChIKey is OGMZWBFCFPHTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O3/c12-7-3-4-8(16(18)19)10(13)9(7)11(17)15-6-2-1-5-14/h3-4H,1-2,5-6,14H2,(H,15,17).
What are the key properties of N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide?
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide has a molecular weight of 273.24 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 79773252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).