2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline

C11H12F2N2O3 — CID 62533651

IUPAC2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NCC1CCCO1
InChIInChI=1S/C11H12F2N2O3/c12-8-3-4-9(15(16)17)11(10(8)13)14-6-7-2-1-5-18-7/h3-4,7,14H,1-2,5-6H2
InChIKeyCAVKPHVUICGWOW-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.46
Rot. Bonds4

About 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline

2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 62533651) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID62533651
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NCC1CCCO1
InChIInChI=1S/C11H12F2N2O3/c12-8-3-4-9(15(16)17)11(10(8)13)14-6-7-2-1-5-18-7/h3-4,7,14H,1-2,5-6H2
InChIKeyCAVKPHVUICGWOW-UHFFFAOYSA-N
XLogP2.46
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.46
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

4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 113220624
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-nitro-N-(oxolan-2-ylmethyl)-2,3-dihydro-1H-indol-4-amine
CID 133498252
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline
CID 107389712
2,6-difluoro-3-nitro-N-(oxan-2-ylmethyl)benzamide
CID 103740630
2,3-difluoro-N-(morpholin-3-ylmethyl)-6-nitroaniline
CID 103549257
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
2-bromo-6-fluoro-N-(oxolan-2-ylmethyl)aniline
CID 107598059
oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
CID 103741476

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline (CID 62533651) is 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(F)c(F)c1NCC1CCCO1.
What is the InChIKey of 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is CAVKPHVUICGWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c12-8-3-4-9(15(16)17)11(10(8)13)14-6-7-2-1-5-18-7/h3-4,7,14H,1-2,5-6H2.
What are the key properties of 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline?
2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 258.22 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 62533651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).