1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane

C16H22FN3O — CID 91402062

IUPAC1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane
SMILESCOc1ccc(N2CN(C3CC3)CN(C3CC3)C2)cc1F
InChIInChI=1S/C16H22FN3O/c1-21-16-7-6-14(8-15(16)17)20-10-18(12-2-3-12)9-19(11-20)13-4-5-13/h6-8,12-13H,2-5,9-11H2,1H3
InChIKeyVOSZSWLEUMRQQT-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.46
Rot. Bonds4

About 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane

1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane (PubChem CID 91402062) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane
PubChem CID91402062
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane
SMILESCOc1ccc(N2CN(C3CC3)CN(C3CC3)C2)cc1F
InChIInChI=1S/C16H22FN3O/c1-21-16-7-6-14(8-15(16)17)20-10-18(12-2-3-12)9-19(11-20)13-4-5-13/h6-8,12-13H,2-5,9-11H2,1H3
InChIKeyVOSZSWLEUMRQQT-UHFFFAOYSA-N
XLogP2.46
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane?
The IUPAC name of 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane (CID 91402062) is 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane.
What is the SMILES notation for 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane?
The canonical SMILES for 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane is COc1ccc(N2CN(C3CC3)CN(C3CC3)C2)cc1F.
What is the InChIKey of 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane?
The InChIKey is VOSZSWLEUMRQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-21-16-7-6-14(8-15(16)17)20-10-18(12-2-3-12)9-19(11-20)13-4-5-13/h6-8,12-13H,2-5,9-11H2,1H3.
What are the key properties of 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane?
1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane has a molecular weight of 291.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclopropyl-5-(3-fluoro-4-methoxyphenyl)-1,3,5-triazinane is sourced from PubChem (CID 91402062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).