3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine

C14H12F2N2O2 — CID 115980643

IUPAC3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C14H12F2N2O2/c1-8-4-9(17)6-11(5-8)18-10-2-3-12-13(7-10)20-14(15,16)19-12/h2-7,18H,17H2,1H3
InChIKeyOIFJGWFITDRBSC-UHFFFAOYSA-N
MW278.26 g/mol
LogP3.64
Rot. Bonds2

About 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine

3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine (PubChem CID 115980643) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
PubChem CID115980643
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(Nc2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C14H12F2N2O2/c1-8-4-9(17)6-11(5-8)18-10-2-3-12-13(7-10)20-14(15,16)19-12/h2-7,18H,17H2,1H3
InChIKeyOIFJGWFITDRBSC-UHFFFAOYSA-N
XLogP3.64
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,3-diamine
CID 43245747
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpyridine-2,5-diamine
CID 62477042
3-bromo-2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylpyridine-2,5-diamine
CID 104506322
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 80768905
4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 29067009
3-N-(4-bromophenyl)-5-methylbenzene-1,3-diamine
CID 112647051
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methoxypyridine-2,5-diamine
CID 43261454
5-amino-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]pyridine-3-carbonitrile
CID 60922507
5-(3-amino-5-methylanilino)-2-fluorobenzonitrile
CID 112647670
2,2-difluoro-N-(2-methylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43109383
2-N-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 103387165
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine (CID 115980643) is 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(Nc2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine?
The InChIKey is OIFJGWFITDRBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c1-8-4-9(17)6-11(5-8)18-10-2-3-12-13(7-10)20-14(15,16)19-12/h2-7,18H,17H2,1H3.
What are the key properties of 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine?
3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine has a molecular weight of 278.26 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 115980643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).