1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine

C16H12F3N5 — CID 174084881

IUPAC1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CC2
InChIInChI=1S/C16H12F3N5/c17-16(18,19)15(21)9(5-20)14-8-2-1-7(8)13-10-6-22-24-11(10)3-4-12(13)23-14/h3-6,20H,1-2,21H2,(H,22,24)/b15-9?,20-5+
InChIKeyXESOWZDPTBOIQD-NFBVNVIASA-N
MW331.30 g/mol
LogP3.09
Rot. Bonds2

About 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine

1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine (PubChem CID 174084881) has the molecular formula C16H12F3N5 and a molecular weight of 331.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine
PubChem CID174084881
Molecular FormulaC16H12F3N5
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine
SMILES[H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CC2
InChIInChI=1S/C16H12F3N5/c17-16(18,19)15(21)9(5-20)14-8-2-1-7(8)13-10-6-22-24-11(10)3-4-12(13)23-14/h3-6,20H,1-2,21H2,(H,22,24)/b15-9?,20-5+
InChIKeyXESOWZDPTBOIQD-NFBVNVIASA-N
XLogP3.09
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine (CID 174084881) is 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine is [H]/N=C/C(=C(N)C(F)(F)F)c1nc2ccc3[nH]ncc3c2c2c1CC2.
What is the InChIKey of 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine?
The InChIKey is XESOWZDPTBOIQD-NFBVNVIASA-N. The full InChI is InChI=1S/C16H12F3N5/c17-16(18,19)15(21)9(5-20)14-8-2-1-7(8)13-10-6-22-24-11(10)3-4-12(13)23-14/h3-6,20H,1-2,21H2,(H,22,24)/b15-9?,20-5+.
What are the key properties of 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine?
1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine has a molecular weight of 331.30 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-3-(4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaen-11-yl)but-2-en-2-amine is sourced from PubChem (CID 174084881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).