[3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone

C18H17F3N2O — CID 950627

IUPAC[3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C18H17F3N2O/c1-9-14-13(8-12-15(14)17(12,2)3)23(22-9)16(24)10-5-4-6-11(7-10)18(19,20)21/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyASQQSCCVCDUPNF-IUODEOHRSA-N
MW334.34 g/mol
LogP4.19
Rot. Bonds1

About [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone

[3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (PubChem CID 950627) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
PubChem CID950627
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name[3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone
SMILESCc1nn(C(=O)c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C18H17F3N2O/c1-9-14-13(8-12-15(14)17(12,2)3)23(22-9)16(24)10-5-4-6-11(7-10)18(19,20)21/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyASQQSCCVCDUPNF-IUODEOHRSA-N
XLogP4.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The IUPAC name of [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone (CID 950627) is [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The canonical SMILES for [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is Cc1nn(C(=O)c2cccc(C(F)(F)F)c2)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
The InChIKey is ASQQSCCVCDUPNF-IUODEOHRSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-9-14-13(8-12-15(14)17(12,2)3)23(22-9)16(24)10-5-4-6-11(7-10)18(19,20)21/h4-7,12,15H,8H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone?
[3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone has a molecular weight of 334.34 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]methanone is sourced from PubChem (CID 950627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).