3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol

C11H12F2N2O4 — CID 103847690

IUPAC3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
SMILESO=[N+]([O-])c1cc(F)c(NCC2(O)CCOC2)c(F)c1
InChIInChI=1S/C11H12F2N2O4/c12-8-3-7(15(17)18)4-9(13)10(8)14-5-11(16)1-2-19-6-11/h3-4,14,16H,1-2,5-6H2
InChIKeyYSCOUCBIVNYLMJ-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.44
Rot. Bonds4

About 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol

3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol (PubChem CID 103847690) has the molecular formula C11H12F2N2O4 and a molecular weight of 274.22 g/mol. Its IUPAC name is 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
PubChem CID103847690
Molecular FormulaC11H12F2N2O4
Molecular Weight274.22 g/mol
Exact Mass274.08
IUPAC Name3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
SMILESO=[N+]([O-])c1cc(F)c(NCC2(O)CCOC2)c(F)c1
InChIInChI=1S/C11H12F2N2O4/c12-8-3-7(15(17)18)4-9(13)10(8)14-5-11(16)1-2-19-6-11/h3-4,14,16H,1-2,5-6H2
InChIKeyYSCOUCBIVNYLMJ-UHFFFAOYSA-N
XLogP1.44
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol
CID 104918033
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine
CID 113338219
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
CID 103883494
2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
CID 104952979
N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 103848059
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106100368
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106102152
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2-nitrobenzamide
CID 103849499

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol (CID 103847690) is 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol is O=[N+]([O-])c1cc(F)c(NCC2(O)CCOC2)c(F)c1.
What is the InChIKey of 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol?
The InChIKey is YSCOUCBIVNYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4/c12-8-3-7(15(17)18)4-9(13)10(8)14-5-11(16)1-2-19-6-11/h3-4,14,16H,1-2,5-6H2.
What are the key properties of 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol?
3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol has a molecular weight of 274.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol is sourced from PubChem (CID 103847690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).