1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene

C18H19F3N2 — CID 2802803

IUPAC1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC12CCC(c3c1nn(-c1ccccc1)c3C(F)(F)F)C2(C)C
InChIInChI=1S/C18H19F3N2/c1-16(2)12-9-10-17(16,3)14-13(12)15(18(19,20)21)23(22-14)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyLFQGYZSWLGHVNA-UHFFFAOYSA-N
MW320.36 g/mol
LogP5.07
Rot. Bonds1

About 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene

1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 2802803) has the molecular formula C18H19F3N2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

Compound Name1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
PubChem CID2802803
Molecular FormulaC18H19F3N2
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESCC12CCC(c3c1nn(-c1ccccc1)c3C(F)(F)F)C2(C)C
InChIInChI=1S/C18H19F3N2/c1-16(2)12-9-10-17(16,3)14-13(12)15(18(19,20)21)23(22-14)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3
InChIKeyLFQGYZSWLGHVNA-UHFFFAOYSA-N
XLogP5.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.36
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3,4,4-trimethyl-1-phenyl-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole
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3,4,4-trimethyl-2-phenyl-3b,4,4a,5-tetrahydro-2H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazole
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Cambridge id 5620438
CID 5335432
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CID 15950464
(1S,8R)-1,11,11-trimethyl-5-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 15951436
N-[[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl]-2-methylpropan-2-amine
CID 24955564
N-[[3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl]-2-phenylpropan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?
The IUPAC name of 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene (CID 2802803) is 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene.
What is the SMILES notation for 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?
The canonical SMILES for 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene is CC12CCC(c3c1nn(-c1ccccc1)c3C(F)(F)F)C2(C)C.
What is the InChIKey of 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?
The InChIKey is LFQGYZSWLGHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2/c1-16(2)12-9-10-17(16,3)14-13(12)15(18(19,20)21)23(22-14)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3.
What are the key properties of 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?
1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 320.36 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,10-trimethyl-4-phenyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 2802803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).