1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine

C12H12FN5 — CID 20645295

IUPAC1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine
SMILESC=Cc1nc(F)nc(Nc2ccc(C)c(N)c2)n1
InChIInChI=1S/C12H12FN5/c1-3-10-16-11(13)18-12(17-10)15-8-5-4-7(2)9(14)6-8/h3-6H,1,14H2,2H3,(H,15,16,17,18)
InChIKeyBFYBPRLHWVXANP-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.29
Rot. Bonds3

About 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine

1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine (PubChem CID 20645295) has the molecular formula C12H12FN5 and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine
PubChem CID20645295
Molecular FormulaC12H12FN5
Molecular Weight245.26 g/mol
Exact Mass245.11
IUPAC Name1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine
SMILESC=Cc1nc(F)nc(Nc2ccc(C)c(N)c2)n1
InChIInChI=1S/C12H12FN5/c1-3-10-16-11(13)18-12(17-10)15-8-5-4-7(2)9(14)6-8/h3-6H,1,14H2,2H3,(H,15,16,17,18)
InChIKeyBFYBPRLHWVXANP-UHFFFAOYSA-N
XLogP2.29
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(3-amino-4-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060880
4-N-(3-amino-4-methylphenyl)-2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
CID 20645289
1-N-(4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55130746
1-N-[5-(4-methoxyphenyl)pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 73010916
5-(3-amino-4-methylanilino)-2-fluorophenol;formamide
CID 143694353
6-chloro-2-N-(3-fluoro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 80762147
4-methyl-1-N-(5-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059164
4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059232
1-N-(4-bromo-2-fluorophenyl)-4-methylbenzene-1,3-diamine
CID 55131320
2-N-(4-ethenylsulfonylphenyl)-6-fluoro-1,3,5-triazine-2,4-diamine
CID 89345240
4-methyl-1-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059125
4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
CID 106425994

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine (CID 20645295) is 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine is C=Cc1nc(F)nc(Nc2ccc(C)c(N)c2)n1.
What is the InChIKey of 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine?
The InChIKey is BFYBPRLHWVXANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5/c1-3-10-16-11(13)18-12(17-10)15-8-5-4-7(2)9(14)6-8/h3-6H,1,14H2,2H3,(H,15,16,17,18).
What are the key properties of 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine?
1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine has a molecular weight of 245.26 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-ethenyl-6-fluoro-1,3,5-triazin-2-yl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 20645295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).