N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine

C22H28F4N4 — CID 123504334

IUPACN-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine
SMILESCCCCCN(CC)C1=CCC(C)c2cc(F)c(C(F)(F)F)cc2-n2nc(C)nc21
InChIInChI=1S/C22H28F4N4/c1-5-7-8-11-29(6-2)19-10-9-14(3)16-12-18(23)17(22(24,25)26)13-20(16)30-21(19)27-15(4)28-30/h10,12-14H,5-9,11H2,1-4H3
InChIKeyGKGUJBJNNCHFLE-UHFFFAOYSA-N
MW424.49 g/mol
LogP6.09
Rot. Bonds6

About N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine

N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine (PubChem CID 123504334) has the molecular formula C22H28F4N4 and a molecular weight of 424.49 g/mol. Its IUPAC name is N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine.

Molecular Properties

Compound NameN-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine
PubChem CID123504334
Molecular FormulaC22H28F4N4
Molecular Weight424.49 g/mol
Exact Mass424.23
IUPAC NameN-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine
SMILESCCCCCN(CC)C1=CCC(C)c2cc(F)c(C(F)(F)F)cc2-n2nc(C)nc21
InChIInChI=1S/C22H28F4N4/c1-5-7-8-11-29(6-2)19-10-9-14(3)16-12-18(23)17(22(24,25)26)13-20(16)30-21(19)27-15(4)28-30/h10,12-14H,5-9,11H2,1-4H3
InChIKeyGKGUJBJNNCHFLE-UHFFFAOYSA-N
XLogP6.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine?
The IUPAC name of N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine (CID 123504334) is N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine.
What is the SMILES notation for N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine?
The canonical SMILES for N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine is CCCCCN(CC)C1=CCC(C)c2cc(F)c(C(F)(F)F)cc2-n2nc(C)nc21.
What is the InChIKey of N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine?
The InChIKey is GKGUJBJNNCHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4/c1-5-7-8-11-29(6-2)19-10-9-14(3)16-12-18(23)17(22(24,25)26)13-20(16)30-21(19)27-15(4)28-30/h10,12-14H,5-9,11H2,1-4H3.
What are the key properties of N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine?
N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine has a molecular weight of 424.49 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine is sourced from PubChem (CID 123504334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).