1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate

C9H7F6N3O2 — CID 154188034

IUPAC1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nc(C(F)(F)F)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F6N3O2/c1-3(20-4(2)19)5-16-6(8(10,11)12)18-7(17-5)9(13,14)15/h3H,1-2H3
InChIKeyIUKUNSCDEKLFIA-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.53
Rot. Bonds2

About 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate

1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate (PubChem CID 154188034) has the molecular formula C9H7F6N3O2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate
PubChem CID154188034
Molecular FormulaC9H7F6N3O2
Molecular Weight303.16 g/mol
Exact Mass303.04
IUPAC Name1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nc(C(F)(F)F)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F6N3O2/c1-3(20-4(2)19)5-16-6(8(10,11)12)18-7(17-5)9(13,14)15/h3H,1-2H3
InChIKeyIUKUNSCDEKLFIA-UHFFFAOYSA-N
XLogP2.53
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate?
The IUPAC name of 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate (CID 154188034) is 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate.
What is the SMILES notation for 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate?
The canonical SMILES for 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate is CC(=O)OC(C)c1nc(C(F)(F)F)nc(C(F)(F)F)n1.
What is the InChIKey of 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate?
The InChIKey is IUKUNSCDEKLFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N3O2/c1-3(20-4(2)19)5-16-6(8(10,11)12)18-7(17-5)9(13,14)15/h3H,1-2H3.
What are the key properties of 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate?
1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate has a molecular weight of 303.16 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]ethyl acetate is sourced from PubChem (CID 154188034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).