8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene

C17H12F4N6 — CID 163302650

IUPAC8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
SMILESFc1cccc(C(F)(F)F)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CCC3
InChIInChI=1S/C17H12F4N6/c18-11-4-1-3-10(17(19,20)21)13(11)15-24-12-8-22-25-14(12)9-7-23-27-6-2-5-26(15)16(9)27/h1,3-4,7-8H,2,5-6H2,(H,22,25)
InChIKeyPYTDBKDJTLPNPY-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.73
Rot. Bonds1

About 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene

8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene (PubChem CID 163302650) has the molecular formula C17H12F4N6 and a molecular weight of 376.32 g/mol. Its IUPAC name is 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene.

Molecular Properties

Compound Name8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
PubChem CID163302650
Molecular FormulaC17H12F4N6
Molecular Weight376.32 g/mol
Exact Mass376.11
IUPAC Name8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene
SMILESFc1cccc(C(F)(F)F)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CCC3
InChIInChI=1S/C17H12F4N6/c18-11-4-1-3-10(17(19,20)21)13(11)15-24-12-8-22-25-14(12)9-7-23-27-6-2-5-26(15)16(9)27/h1,3-4,7-8H,2,5-6H2,(H,22,25)
InChIKeyPYTDBKDJTLPNPY-UHFFFAOYSA-N
XLogP3.73
TPSA62.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene?
The IUPAC name of 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene (CID 163302650) is 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene.
What is the SMILES notation for 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene?
The canonical SMILES for 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene is Fc1cccc(C(F)(F)F)c1C1=Nc2cn[nH]c2-c2cnn3c2N1CCC3.
What is the InChIKey of 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene?
The InChIKey is PYTDBKDJTLPNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N6/c18-11-4-1-3-10(17(19,20)21)13(11)15-24-12-8-22-25-14(12)9-7-23-27-6-2-5-26(15)16(9)27/h1,3-4,7-8H,2,5-6H2,(H,22,25).
What are the key properties of 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene?
8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene has a molecular weight of 376.32 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-fluoro-6-(trifluoromethyl)phenyl]-3,4,7,9,13,14-hexazatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),2(6),4,7,14-pentaene is sourced from PubChem (CID 163302650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).