12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C17H11F3N4 — CID 70942381

IUPAC12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNc1cc2c(cn1)[nH]c1ncc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C17H11F3N4/c18-17(19,20)11-3-1-9(2-4-11)10-5-13-12-6-15(21)22-8-14(12)24-16(13)23-7-10/h1-8H,(H2,21,22)(H,23,24)
InChIKeyQCWDEYUTNUYDJI-UHFFFAOYSA-N
MW328.30 g/mol
LogP4.38
Rot. Bonds1

About 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942381) has the molecular formula C17H11F3N4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942381
Molecular FormulaC17H11F3N4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESNc1cc2c(cn1)[nH]c1ncc(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C17H11F3N4/c18-17(19,20)11-3-1-9(2-4-11)10-5-13-12-6-15(21)22-8-14(12)24-16(13)23-7-10/h1-8H,(H2,21,22)(H,23,24)
InChIKeyQCWDEYUTNUYDJI-UHFFFAOYSA-N
XLogP4.38
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942381) is 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is Nc1cc2c(cn1)[nH]c1ncc(-c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is QCWDEYUTNUYDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4/c18-17(19,20)11-3-1-9(2-4-11)10-5-13-12-6-15(21)22-8-14(12)24-16(13)23-7-10/h1-8H,(H2,21,22)(H,23,24).
What are the key properties of 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 328.30 g/mol, XLogP of 4.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).