trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate

C27H35F3N2O2 — CID 134244241

IUPACtrifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate
SMILESCc1cc(C)c(N2CC(C)(C)CN(c3c(C)cc(C)cc3C)C2CC(=O)OC(F)(F)F)c(C)c1
InChIInChI=1S/C27H35F3N2O2/c1-16-9-18(3)24(19(4)10-16)31-14-26(7,8)15-32(22(31)13-23(33)34-27(28,29)30)25-20(5)11-17(2)12-21(25)6/h9-12,22H,13-15H2,1-8H3
InChIKeyXTJHTENIAOGQNX-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.67
Rot. Bonds4

About trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate

trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate (PubChem CID 134244241) has the molecular formula C27H35F3N2O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate.

Molecular Properties

Compound Nametrifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate
PubChem CID134244241
Molecular FormulaC27H35F3N2O2
Molecular Weight476.58 g/mol
Exact Mass476.27
IUPAC Nametrifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate
SMILESCc1cc(C)c(N2CC(C)(C)CN(c3c(C)cc(C)cc3C)C2CC(=O)OC(F)(F)F)c(C)c1
InChIInChI=1S/C27H35F3N2O2/c1-16-9-18(3)24(19(4)10-16)31-14-26(7,8)15-32(22(31)13-23(33)34-27(28,29)30)25-20(5)11-17(2)12-21(25)6/h9-12,22H,13-15H2,1-8H3
InChIKeyXTJHTENIAOGQNX-UHFFFAOYSA-N
XLogP6.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate?
The IUPAC name of trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate (CID 134244241) is trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate.
What is the SMILES notation for trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate?
The canonical SMILES for trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate is Cc1cc(C)c(N2CC(C)(C)CN(c3c(C)cc(C)cc3C)C2CC(=O)OC(F)(F)F)c(C)c1.
What is the InChIKey of trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate?
The InChIKey is XTJHTENIAOGQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O2/c1-16-9-18(3)24(19(4)10-16)31-14-26(7,8)15-32(22(31)13-23(33)34-27(28,29)30)25-20(5)11-17(2)12-21(25)6/h9-12,22H,13-15H2,1-8H3.
What are the key properties of trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate?
trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate has a molecular weight of 476.58 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-[5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3-diazinan-2-yl]acetate is sourced from PubChem (CID 134244241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).