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

C7H11FN2O — CID 141142247

IUPAC4-fluoro-6-methylbenzene-1,3-diamine;hydrate
SMILESCc1cc(F)c(N)cc1N.O
InChIInChI=1S/C7H9FN2.H2O/c1-4-2-5(8)7(10)3-6(4)9;/h2-3H,9-10H2,1H3;1H2
InChIKeyVTRJTKXRGSAOGM-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.47
Rot. Bonds

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

4-fluoro-6-methylbenzene-1,3-diamine;hydrate (PubChem CID 141142247) has the molecular formula C7H11FN2O and a molecular weight of 158.18 g/mol. Its IUPAC name is 4-fluoro-6-methylbenzene-1,3-diamine;hydrate.

Molecular Properties

Compound Name4-fluoro-6-methylbenzene-1,3-diamine;hydrate
PubChem CID141142247
Molecular FormulaC7H11FN2O
Molecular Weight158.18 g/mol
Exact Mass158.09
IUPAC Name4-fluoro-6-methylbenzene-1,3-diamine;hydrate
SMILESCc1cc(F)c(N)cc1N.O
InChIInChI=1S/C7H9FN2.H2O/c1-4-2-5(8)7(10)3-6(4)9;/h2-3H,9-10H2,1H3;1H2
InChIKeyVTRJTKXRGSAOGM-UHFFFAOYSA-N
XLogP0.47
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-6-methylbenzene-1,3-diamine;sulfuric acid;hydrate
CID 22610610
5-amino-4-fluoro-2-methylphenol
CID 10154098
4-bromo-2-fluoro-5-methylaniline;ethane
CID 177009828
5-[(5-amino-4-fluoro-2-methylphenyl)disulfanyl]-2-fluoro-4-methylaniline
CID 90220032
2-fluoro-5-methyl-4-methylsulfonylaniline
CID 141321054
2-fluoro-4-methoxy-5-methylaniline
CID 89371124
2-(5-amino-2-fluoro-4-methylphenyl)acetaldehyde
CID 87214166
4-fluoro-2-methyl-5-(2,3,4-trifluorophenyl)aniline
CID 107593669
5-amino-2-(2,5-difluoro-4-methylphenyl)-4-fluorophenol
CID 142543781
4-[(1S)-1-aminoethyl]-2-fluoro-5-methylaniline
CID 130775695
3,6-difluoro-5-methylpyridin-2-amine
CID 135201533
5-amino-4-fluoro-N,2-dimethylbenzamide
CID 130507342

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methylbenzene-1,3-diamine;hydrate?
The IUPAC name of 4-fluoro-6-methylbenzene-1,3-diamine;hydrate (CID 141142247) is 4-fluoro-6-methylbenzene-1,3-diamine;hydrate.
What is the SMILES notation for 4-fluoro-6-methylbenzene-1,3-diamine;hydrate?
The canonical SMILES for 4-fluoro-6-methylbenzene-1,3-diamine;hydrate is Cc1cc(F)c(N)cc1N.O.
What is the InChIKey of 4-fluoro-6-methylbenzene-1,3-diamine;hydrate?
The InChIKey is VTRJTKXRGSAOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2.H2O/c1-4-2-5(8)7(10)3-6(4)9;/h2-3H,9-10H2,1H3;1H2.
What are the key properties of 4-fluoro-6-methylbenzene-1,3-diamine;hydrate?
4-fluoro-6-methylbenzene-1,3-diamine;hydrate has a molecular weight of 158.18 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methylbenzene-1,3-diamine;hydrate is sourced from PubChem (CID 141142247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).