4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide

C13H14F2N2O4 — CID 63084632

IUPAC4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F2N2O4/c14-10-5-9(12(17(19)20)6-11(10)15)13(18)16-7-8-1-3-21-4-2-8/h5-6,8H,1-4,7H2,(H,16,18)
InChIKeyBWXUMRYGUDDUNW-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.03
Rot. Bonds4

About 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide

4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide (PubChem CID 63084632) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
PubChem CID63084632
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F2N2O4/c14-10-5-9(12(17(19)20)6-11(10)15)13(18)16-7-8-1-3-21-4-2-8/h5-6,8H,1-4,7H2,(H,16,18)
InChIKeyBWXUMRYGUDDUNW-UHFFFAOYSA-N
XLogP2.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62720855
2,5-difluoro-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 107122076
5-hydroxy-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 102741836
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
N-(cyclopentylmethyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62243387
N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 114313778
N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 103841319
5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298197
3,4,5-trifluoro-N-(oxan-4-ylmethyl)benzamide
CID 63235633
4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62350667
N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide (CID 63084632) is 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide is O=C(NCC1CCOCC1)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is BWXUMRYGUDDUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-10-5-9(12(17(19)20)6-11(10)15)13(18)16-7-8-1-3-21-4-2-8/h5-6,8H,1-4,7H2,(H,16,18).
What are the key properties of 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide?
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 300.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 63084632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).