4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

C20H10ClF4N5 — CID 66886575

IUPAC4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESFc1c(Cl)ccc(C(F)(F)F)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C20H10ClF4N5/c21-12-4-3-11(20(23,24)25)14(15(12)22)19-29-16-9-5-7-26-8-13(9)28-18-10(17(16)30-19)2-1-6-27-18/h1-8H,(H,27,28)(H,29,30)
InChIKeyJDFAPGNOWJXAJI-UHFFFAOYSA-N
MW431.78 g/mol
LogP6.07
Rot. Bonds1

About 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (PubChem CID 66886575) has the molecular formula C20H10ClF4N5 and a molecular weight of 431.78 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
PubChem CID66886575
Molecular FormulaC20H10ClF4N5
Molecular Weight431.78 g/mol
Exact Mass431.06
IUPAC Name4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESFc1c(Cl)ccc(C(F)(F)F)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2
InChIInChI=1S/C20H10ClF4N5/c21-12-4-3-11(20(23,24)25)14(15(12)22)19-29-16-9-5-7-26-8-13(9)28-18-10(17(16)30-19)2-1-6-27-18/h1-8H,(H,27,28)(H,29,30)
InChIKeyJDFAPGNOWJXAJI-UHFFFAOYSA-N
XLogP6.07
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.78
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The IUPAC name of 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (CID 66886575) is 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.
What is the SMILES notation for 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The canonical SMILES for 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is Fc1c(Cl)ccc(C(F)(F)F)c1-c1nc2c([nH]1)-c1ccncc1Nc1ncccc1-2.
What is the InChIKey of 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The InChIKey is JDFAPGNOWJXAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF4N5/c21-12-4-3-11(20(23,24)25)14(15(12)22)19-29-16-9-5-7-26-8-13(9)28-18-10(17(16)30-19)2-1-6-27-18/h1-8H,(H,27,28)(H,29,30).
What are the key properties of 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene has a molecular weight of 431.78 g/mol, XLogP of 6.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is sourced from PubChem (CID 66886575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).