3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C19H14ClF3N4O — CID 118241234

IUPAC3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2cccnc2n2c(-c3cc(OC(C)C(F)(F)F)ccc3Cl)ncc12
InChIInChI=1S/C19H14ClF3N4O/c1-10-16-9-25-17(27(16)18-15(26-10)4-3-7-24-18)13-8-12(5-6-14(13)20)28-11(2)19(21,22)23/h3-9,11H,1-2H3
InChIKeyLOIPCIOXKXNDCH-UHFFFAOYSA-N
MW406.80 g/mol
LogP5.24
Rot. Bonds3

About 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118241234) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241234
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2cccnc2n2c(-c3cc(OC(C)C(F)(F)F)ccc3Cl)ncc12
InChIInChI=1S/C19H14ClF3N4O/c1-10-16-9-25-17(27(16)18-15(26-10)4-3-7-24-18)13-8-12(5-6-14(13)20)28-11(2)19(21,22)23/h3-9,11H,1-2H3
InChIKeyLOIPCIOXKXNDCH-UHFFFAOYSA-N
XLogP5.24
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.80
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241234) is 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1nc2cccnc2n2c(-c3cc(OC(C)C(F)(F)F)ccc3Cl)ncc12.
What is the InChIKey of 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is LOIPCIOXKXNDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c1-10-16-9-25-17(27(16)18-15(26-10)4-3-7-24-18)13-8-12(5-6-14(13)20)28-11(2)19(21,22)23/h3-9,11H,1-2H3.
What are the key properties of 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 406.80 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(1,1,1-trifluoropropan-2-yloxy)phenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118241234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).