3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine

C12H16F2N2O — CID 55225841

IUPAC3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCC1CCOCC1
InChIInChI=1S/C12H16F2N2O/c13-9-1-2-10(15)12(11(9)14)16-7-8-3-5-17-6-4-8/h1-2,8,16H,3-7,15H2
InChIKeyIOOJCEFUUHWMGG-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.39
Rot. Bonds3

About 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine

3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine (PubChem CID 55225841) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine
PubChem CID55225841
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine
SMILESNc1ccc(F)c(F)c1NCC1CCOCC1
InChIInChI=1S/C12H16F2N2O/c13-9-1-2-10(15)12(11(9)14)16-7-8-3-5-17-6-4-8/h1-2,8,16H,3-7,15H2
InChIKeyIOOJCEFUUHWMGG-UHFFFAOYSA-N
XLogP2.39
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,2-diamine
CID 79352222
5-chloro-2-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62385301
2-bromo-6-fluoro-N-(oxan-4-ylmethyl)aniline
CID 104626192
2,6-difluoro-1-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62823821
7-fluoro-8-N-(oxan-4-ylmethyl)quinoline-5,8-diamine
CID 83165675
3-amino-2-(oxan-4-ylmethylamino)benzamide
CID 112578986
3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62384448
3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514963
2-bromo-4,6-difluoro-N-(oxan-4-ylmethyl)aniline
CID 62384569
3,5-difluoro-6-N-(oxan-4-ylmethyl)pyridine-2,6-diamine
CID 114074477
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
3,4-difluoro-2-N-morpholin-4-ylbenzene-1,2-diamine
CID 83003966

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine (CID 55225841) is 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine is Nc1ccc(F)c(F)c1NCC1CCOCC1.
What is the InChIKey of 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine?
The InChIKey is IOOJCEFUUHWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c13-9-1-2-10(15)12(11(9)14)16-7-8-3-5-17-6-4-8/h1-2,8,16H,3-7,15H2.
What are the key properties of 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine?
3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine has a molecular weight of 242.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 55225841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).