6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

C18H6F6N4 — CID 58084861

IUPAC6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
SMILESFC(F)(F)c1nc2nc3c(nc2nc1C(F)(F)F)-c1cccc2cccc-3c12
InChIInChI=1S/C18H6F6N4/c19-17(20,21)13-14(18(22,23)24)28-16-15(27-13)25-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)26-16/h1-6H
InChIKeyFQYFITXNCXQYDX-UHFFFAOYSA-N
MW392.26 g/mol
LogP5.26
Rot. Bonds

About 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene (PubChem CID 58084861) has the molecular formula C18H6F6N4 and a molecular weight of 392.26 g/mol. Its IUPAC name is 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene.

Molecular Properties

Compound Name6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
PubChem CID58084861
Molecular FormulaC18H6F6N4
Molecular Weight392.26 g/mol
Exact Mass392.05
IUPAC Name6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
SMILESFC(F)(F)c1nc2nc3c(nc2nc1C(F)(F)F)-c1cccc2cccc-3c12
InChIInChI=1S/C18H6F6N4/c19-17(20,21)13-14(18(22,23)24)28-16-15(27-13)25-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)26-16/h1-6H
InChIKeyFQYFITXNCXQYDX-UHFFFAOYSA-N
XLogP5.26
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The IUPAC name of 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene (CID 58084861) is 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene.
What is the SMILES notation for 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The canonical SMILES for 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene is FC(F)(F)c1nc2nc3c(nc2nc1C(F)(F)F)-c1cccc2cccc-3c12.
What is the InChIKey of 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The InChIKey is FQYFITXNCXQYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6N4/c19-17(20,21)13-14(18(22,23)24)28-16-15(27-13)25-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)26-16/h1-6H.
What are the key properties of 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene has a molecular weight of 392.26 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(trifluoromethyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene is sourced from PubChem (CID 58084861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).