4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate

C7H13FN2O5S — CID 22610610

IUPAC4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate
SMILESCc1cc(F)c(N)cc1N.O.O=S(=O)(O)O
InChIInChI=1S/C7H9FN2.H2O4S.H2O/c1-4-2-5(8)7(10)3-6(4)9;1-5(2,3)4;/h2-3H,9-10H2,1H3;(H2,1,2,3,4);1H2
InChIKeyBMILFOGBNXCWMP-UHFFFAOYSA-N
MW256.25 g/mol
LogP-0.18
Rot. Bonds

About 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate

4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate (PubChem CID 22610610) has the molecular formula C7H13FN2O5S and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate.

Molecular Properties

Compound Name4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate
PubChem CID22610610
Molecular FormulaC7H13FN2O5S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate
SMILESCc1cc(F)c(N)cc1N.O.O=S(=O)(O)O
InChIInChI=1S/C7H9FN2.H2O4S.H2O/c1-4-2-5(8)7(10)3-6(4)9;1-5(2,3)4;/h2-3H,9-10H2,1H3;(H2,1,2,3,4);1H2
InChIKeyBMILFOGBNXCWMP-UHFFFAOYSA-N
XLogP-0.18
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate 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

4-fluoro-6-methylbenzene-1,3-diamine;hydrate
CID 141142247
5-amino-4-fluoro-2-methylphenol
CID 10154098
2,4-dimethylaniline;sulfuric acid;hydrate
CID 131846787
2-fluoro-5-methyl-4-methylsulfonylaniline
CID 141321054
5-amino-4-fluoro-N,2-dimethylbenzamide
CID 130507342
4-bromo-2-fluoro-5-methylaniline;ethane
CID 177009828
5-[(5-amino-4-fluoro-2-methylphenyl)disulfanyl]-2-fluoro-4-methylaniline
CID 90220032
2-(4-amino-5-fluoro-2-methylphenyl)acetic acid
CID 91755197
2-(4-amino-2-fluoro-5-methylphenyl)acetic acid
CID 91755180
acetic acid;4-amino-3-fluorobenzonitrile;sulfuric acid
CID 175589874
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
CID 67612326
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid
CID 169460472

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate?
The IUPAC name of 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate (CID 22610610) is 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate.
What is the SMILES notation for 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate?
The canonical SMILES for 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate is Cc1cc(F)c(N)cc1N.O.O=S(=O)(O)O.
What is the InChIKey of 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate?
The InChIKey is BMILFOGBNXCWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2.H2O4S.H2O/c1-4-2-5(8)7(10)3-6(4)9;1-5(2,3)4;/h2-3H,9-10H2,1H3;(H2,1,2,3,4);1H2.
What are the key properties of 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate?
4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate has a molecular weight of 256.25 g/mol, XLogP of -0.18, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate is sourced from PubChem (CID 22610610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).