4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

C20H16F3NO — CID 51360563

IUPAC4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(-c3ccc(C(F)(F)F)cc3)cc3c(c21)C1CCC3O1
InChIInChI=1S/C20H16F3NO/c1-24-9-8-13-14(11-2-4-12(5-3-11)20(21,22)23)10-15-16-6-7-17(25-16)18(15)19(13)24/h2-5,8-10,16-17H,6-7H2,1H3
InChIKeyDSGQGIYWJKACCQ-UHFFFAOYSA-N
MW343.35 g/mol
LogP5.77
Rot. Bonds1

About 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (PubChem CID 51360563) has the molecular formula C20H16F3NO and a molecular weight of 343.35 g/mol. Its IUPAC name is 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.

Molecular Properties

Compound Name4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
PubChem CID51360563
Molecular FormulaC20H16F3NO
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(-c3ccc(C(F)(F)F)cc3)cc3c(c21)C1CCC3O1
InChIInChI=1S/C20H16F3NO/c1-24-9-8-13-14(11-2-4-12(5-3-11)20(21,22)23)10-15-16-6-7-17(25-16)18(15)19(13)24/h2-5,8-10,16-17H,6-7H2,1H3
InChIKeyDSGQGIYWJKACCQ-UHFFFAOYSA-N
XLogP5.77
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.35
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The IUPAC name of 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (CID 51360563) is 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.
What is the SMILES notation for 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The canonical SMILES for 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is Cn1ccc2c(-c3ccc(C(F)(F)F)cc3)cc3c(c21)C1CCC3O1.
What is the InChIKey of 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The InChIKey is DSGQGIYWJKACCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO/c1-24-9-8-13-14(11-2-4-12(5-3-11)20(21,22)23)10-15-16-6-7-17(25-16)18(15)19(13)24/h2-5,8-10,16-17H,6-7H2,1H3.
What are the key properties of 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene has a molecular weight of 343.35 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[4-(trifluoromethyl)phenyl]-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is sourced from PubChem (CID 51360563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).