N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide

C12H13BrF2N2O4 — CID 106307788

IUPACN-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
SMILESO=C(NCCCOCCBr)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13BrF2N2O4/c13-4-7-21-6-1-5-16-12(18)10-8(14)2-3-9(11(10)15)17(19)20/h2-3H,1,4-7H2,(H,16,18)
InChIKeyUISQEPIPSCUDBL-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.40
Rot. Bonds8

About N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide

N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide (PubChem CID 106307788) has the molecular formula C12H13BrF2N2O4 and a molecular weight of 367.15 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
PubChem CID106307788
Molecular FormulaC12H13BrF2N2O4
Molecular Weight367.15 g/mol
Exact Mass366.00
IUPAC NameN-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
SMILESO=C(NCCCOCCBr)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13BrF2N2O4/c13-4-7-21-6-1-5-16-12(18)10-8(14)2-3-9(11(10)15)17(19)20/h2-3H,1,4-7H2,(H,16,18)
InChIKeyUISQEPIPSCUDBL-UHFFFAOYSA-N
XLogP2.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2,6-difluoro-N-(4-methylsulfanylbutyl)-3-nitrobenzamide
CID 103740692
N-[3-(2-bromoethoxy)propyl]-2,5-difluorobenzamide
CID 106307478
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 106441102
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-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide (CID 106307788) is N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide is O=C(NCCCOCCBr)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide?
The InChIKey is UISQEPIPSCUDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O4/c13-4-7-21-6-1-5-16-12(18)10-8(14)2-3-9(11(10)15)17(19)20/h2-3H,1,4-7H2,(H,16,18).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide?
N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide has a molecular weight of 367.15 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 106307788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).