N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine

C11H12F2N2O3 — CID 113338219

IUPACN-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine
SMILESCC1(Nc2c(F)cc([N+](=O)[O-])cc2F)CCOC1
InChIInChI=1S/C11H12F2N2O3/c1-11(2-3-18-6-11)14-10-8(12)4-7(15(16)17)5-9(10)13/h4-5,14H,2-3,6H2,1H3
InChIKeyOGQUHRCJEBRPAL-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.46
Rot. Bonds3

About N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine

N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine (PubChem CID 113338219) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine.

Molecular Properties

Compound NameN-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine
PubChem CID113338219
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC NameN-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine
SMILESCC1(Nc2c(F)cc([N+](=O)[O-])cc2F)CCOC1
InChIInChI=1S/C11H12F2N2O3/c1-11(2-3-18-6-11)14-10-8(12)4-7(15(16)17)5-9(10)13/h4-5,14H,2-3,6H2,1H3
InChIKeyOGQUHRCJEBRPAL-UHFFFAOYSA-N
XLogP2.46
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
CID 103847690
N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine
CID 103591898
1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
CID 114048043
[1-(2,6-difluoro-4-nitroanilino)cyclobutyl]methanol
CID 103828751
2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
CID 115769248
N-(2,6-difluoro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873049
2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122299
2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122300
3-methyl-N-[1-(3-nitrophenyl)ethyl]oxolan-3-amine
CID 75497993
2-[1-[(2,6-difluoro-4-nitroanilino)methyl]cyclopropyl]ethanol
CID 104952979
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
CID 112648648
2-amino-5-fluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107123346

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine?
The IUPAC name of N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine (CID 113338219) is N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine.
What is the SMILES notation for N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine?
The canonical SMILES for N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine is CC1(Nc2c(F)cc([N+](=O)[O-])cc2F)CCOC1.
What is the InChIKey of N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine?
The InChIKey is OGQUHRCJEBRPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-11(2-3-18-6-11)14-10-8(12)4-7(15(16)17)5-9(10)13/h4-5,14H,2-3,6H2,1H3.
What are the key properties of N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine?
N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine has a molecular weight of 258.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine is sourced from PubChem (CID 113338219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).