1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine

C14H14F2N2 — CID 115506548

IUPAC1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
SMILESCc1cc(C)cc(Nc2cc(F)cc(F)c2N)c1
InChIInChI=1S/C14H14F2N2/c1-8-3-9(2)5-11(4-8)18-13-7-10(15)6-12(16)14(13)17/h3-7,18H,17H2,1-2H3
InChIKeyQBCRGTHLZCFUKI-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.91
Rot. Bonds2

About 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine

1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine (PubChem CID 115506548) has the molecular formula C14H14F2N2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
PubChem CID115506548
Molecular FormulaC14H14F2N2
Molecular Weight248.28 g/mol
Exact Mass248.11
IUPAC Name1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine
SMILESCc1cc(C)cc(Nc2cc(F)cc(F)c2N)c1
InChIInChI=1S/C14H14F2N2/c1-8-3-9(2)5-11(4-8)18-13-7-10(15)6-12(16)14(13)17/h3-7,18H,17H2,1-2H3
InChIKeyQBCRGTHLZCFUKI-UHFFFAOYSA-N
XLogP3.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine 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

1-N-(4-tert-butylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506512
1-N-(4-ethylphenyl)-3,5-difluorobenzene-1,2-diamine
CID 115506549
3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 113325112
3,5-difluoro-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 113325134
3-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647070
3,5-difluoro-1-N-thiophen-3-ylbenzene-1,2-diamine
CID 115507118
1-N-tert-butyl-3,5-difluorobenzene-1,2-diamine
CID 115506498
3-N-(3-fluoro-5-methylphenyl)-2-methylbenzene-1,3-diamine
CID 79048706
3,5-difluoro-1-N-(3-iodophenyl)benzene-1,2-diamine
CID 115506539
3-N-(2-chloro-4-fluorophenyl)-5-methylbenzene-1,3-diamine
CID 112647082
4-amino-2-(3-fluoro-5-methylanilino)benzamide
CID 79048555
3-N-(4-bromo-2,5-difluorophenyl)-5-fluorobenzene-1,3-diamine
CID 107608961

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine (CID 115506548) is 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine is Cc1cc(C)cc(Nc2cc(F)cc(F)c2N)c1.
What is the InChIKey of 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine?
The InChIKey is QBCRGTHLZCFUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2/c1-8-3-9(2)5-11(4-8)18-13-7-10(15)6-12(16)14(13)17/h3-7,18H,17H2,1-2H3.
What are the key properties of 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine?
1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine has a molecular weight of 248.28 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-dimethylphenyl)-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 115506548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).