5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C18H10ClF3N4O2 — CID 127025510

IUPAC5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H10ClF3N4O2/c1-9-24-14-12-6-7-13(18(20,21)22)25-16(12)28-15(14)17(27)26(9)23-8-10-2-4-11(19)5-3-10/h2-8H,1H3/b23-8+
InChIKeyMBYKYCCVPXYGRJ-LIMNOBDPSA-N
MW406.75 g/mol
LogP4.40
Rot. Bonds2

About 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 127025510) has the molecular formula C18H10ClF3N4O2 and a molecular weight of 406.75 g/mol. Its IUPAC name is 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID127025510
Molecular FormulaC18H10ClF3N4O2
Molecular Weight406.75 g/mol
Exact Mass406.04
IUPAC Name5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H10ClF3N4O2/c1-9-24-14-12-6-7-13(18(20,21)22)25-16(12)28-15(14)17(27)26(9)23-8-10-2-4-11(19)5-3-10/h2-8H,1H3/b23-8+
InChIKeyMBYKYCCVPXYGRJ-LIMNOBDPSA-N
XLogP4.40
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 127025510) is 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1nc2c(oc3nc(C(F)(F)F)ccc32)c(=O)n1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is MBYKYCCVPXYGRJ-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H10ClF3N4O2/c1-9-24-14-12-6-7-13(18(20,21)22)25-16(12)28-15(14)17(27)26(9)23-8-10-2-4-11(19)5-3-10/h2-8H,1H3/b23-8+.
What are the key properties of 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 406.75 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(4-chlorophenyl)methylideneamino]-4-methyl-11-(trifluoromethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 127025510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).