2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine

C13H12F2N2 — CID 54902575

IUPAC2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine
SMILESCc1cccc(Nc2c(F)cc(N)cc2F)c1
InChIInChI=1S/C13H12F2N2/c1-8-3-2-4-10(5-8)17-13-11(14)6-9(16)7-12(13)15/h2-7,17H,16H2,1H3
InChIKeyBASJMONMLRXAIR-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.60
Rot. Bonds2

About 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine

2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine (PubChem CID 54902575) has the molecular formula C13H12F2N2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine
PubChem CID54902575
Molecular FormulaC13H12F2N2
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine
SMILESCc1cccc(Nc2c(F)cc(N)cc2F)c1
InChIInChI=1S/C13H12F2N2/c1-8-3-2-4-10(5-8)17-13-11(14)6-9(16)7-12(13)15/h2-7,17H,16H2,1H3
InChIKeyBASJMONMLRXAIR-UHFFFAOYSA-N
XLogP3.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine (CID 54902575) is 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine is Cc1cccc(Nc2c(F)cc(N)cc2F)c1.
What is the InChIKey of 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine?
The InChIKey is BASJMONMLRXAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2/c1-8-3-2-4-10(5-8)17-13-11(14)6-9(16)7-12(13)15/h2-7,17H,16H2,1H3.
What are the key properties of 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine?
2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine has a molecular weight of 234.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-1-N-(3-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 54902575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).