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

C21H18F3N — CID 51360668

IUPAC4-methyl-8-[4-(trifluoromethyl)phenyl]-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)C1CCC3C1
InChIInChI=1S/C21H18F3N/c1-25-9-8-16-17(12-4-6-15(7-5-12)21(22,23)24)11-18-13-2-3-14(10-13)19(18)20(16)25/h4-9,11,13-14H,2-3,10H2,1H3
InChIKeyVDRMZFYUZJCSMU-UHFFFAOYSA-N
MW341.38 g/mol
LogP6.23
Rot. Bonds1

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

4-methyl-8-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (PubChem CID 51360668) has the molecular formula C21H18F3N and a molecular weight of 341.38 g/mol. Its IUPAC name is 4-methyl-8-[4-(trifluoromethyl)phenyl]-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]-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
PubChem CID51360668
Molecular FormulaC21H18F3N
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name4-methyl-8-[4-(trifluoromethyl)phenyl]-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)C1CCC3C1
InChIInChI=1S/C21H18F3N/c1-25-9-8-16-17(12-4-6-15(7-5-12)21(22,23)24)11-18-13-2-3-14(10-13)19(18)20(16)25/h4-9,11,13-14H,2-3,10H2,1H3
InChIKeyVDRMZFYUZJCSMU-UHFFFAOYSA-N
XLogP6.23
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.38
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[4-(trifluoromethyl)phenyl]-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]-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (CID 51360668) is 4-methyl-8-[4-(trifluoromethyl)phenyl]-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]-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]-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)C1CCC3C1.
What is the InChIKey of 4-methyl-8-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The InChIKey is VDRMZFYUZJCSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N/c1-25-9-8-16-17(12-4-6-15(7-5-12)21(22,23)24)11-18-13-2-3-14(10-13)19(18)20(16)25/h4-9,11,13-14H,2-3,10H2,1H3.
What are the key properties of 4-methyl-8-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
4-methyl-8-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene has a molecular weight of 341.38 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is sourced from PubChem (CID 51360668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).