6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine

C17H16FN5 — CID 138549666

IUPAC6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCC1(c2cccc(F)c2)C=CC=CC(c2nc(N)nc(N)n2)=C1
InChIInChI=1S/C17H16FN5/c1-17(12-6-4-7-13(18)9-12)8-3-2-5-11(10-17)14-21-15(19)23-16(20)22-14/h2-10H,1H3,(H4,19,20,21,22,23)
InChIKeyLAWNXRLGMBHXSQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.64
Rot. Bonds2

About 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine

6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 138549666) has the molecular formula C17H16FN5 and a molecular weight of 309.35 g/mol. Its IUPAC name is 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID138549666
Molecular FormulaC17H16FN5
Molecular Weight309.35 g/mol
Exact Mass309.14
IUPAC Name6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCC1(c2cccc(F)c2)C=CC=CC(c2nc(N)nc(N)n2)=C1
InChIInChI=1S/C17H16FN5/c1-17(12-6-4-7-13(18)9-12)8-3-2-5-11(10-17)14-21-15(19)23-16(20)22-14/h2-10H,1H3,(H4,19,20,21,22,23)
InChIKeyLAWNXRLGMBHXSQ-UHFFFAOYSA-N
XLogP2.64
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine (CID 138549666) is 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine is CC1(c2cccc(F)c2)C=CC=CC(c2nc(N)nc(N)n2)=C1.
What is the InChIKey of 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LAWNXRLGMBHXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5/c1-17(12-6-4-7-13(18)9-12)8-3-2-5-11(10-17)14-21-15(19)23-16(20)22-14/h2-10H,1H3,(H4,19,20,21,22,23).
What are the key properties of 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine?
6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 309.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-fluorophenyl)-3-methylcyclohepta-1,4,6-trien-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 138549666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).