4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane

C14H16F3N3 — CID 91467663

IUPAC4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane
SMILESFC(F)(F)c1cccc(N2CC3C4CC(CN4)N3C2)c1
InChIInChI=1S/C14H16F3N3/c15-14(16,17)9-2-1-3-10(4-9)19-7-13-12-5-11(6-18-12)20(13)8-19/h1-4,11-13,18H,5-8H2
InChIKeyYCSBFNBIMKPBIM-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.90
Rot. Bonds1

About 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane

4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane (PubChem CID 91467663) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane
PubChem CID91467663
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane
SMILESFC(F)(F)c1cccc(N2CC3C4CC(CN4)N3C2)c1
InChIInChI=1S/C14H16F3N3/c15-14(16,17)9-2-1-3-10(4-9)19-7-13-12-5-11(6-18-12)20(13)8-19/h1-4,11-13,18H,5-8H2
InChIKeyYCSBFNBIMKPBIM-UHFFFAOYSA-N
XLogP1.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.0]hexane
CID 70302468
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
5-ethyl-2-methyl-1-[3-(trifluoromethyl)phenyl]piperazine
CID 64930789
2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 22337678
3-propyl-1-[3-(trifluoromethyl)phenyl]piperazine
CID 64924394
1-[(3R)-piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 93115751
(2R,6S)-1-ethyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 141425766
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperazine
CID 154771446

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane (CID 91467663) is 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane is FC(F)(F)c1cccc(N2CC3C4CC(CN4)N3C2)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane?
The InChIKey is YCSBFNBIMKPBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c15-14(16,17)9-2-1-3-10(4-9)19-7-13-12-5-11(6-18-12)20(13)8-19/h1-4,11-13,18H,5-8H2.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane?
4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane has a molecular weight of 283.30 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 91467663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).