7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid

C20H18ClF3N2O2 — CID 53491534

IUPAC7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid
SMILESC=CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClN2.C2HF3O2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20;3-2(4,5)1(6)7/h2-5,9,11-12H,1,6-8H2,(H2,20,21);(H,6,7)
InChIKeyVRHKLDWWAVJUTR-UHFFFAOYSA-N
MW410.82 g/mol
LogP5.27
Rot. Bonds1

About 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid

7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 53491534) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid
PubChem CID53491534
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid
SMILESC=CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17ClN2.C2HF3O2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20;3-2(4,5)1(6)7/h2-5,9,11-12H,1,6-8H2,(H2,20,21);(H,6,7)
InChIKeyVRHKLDWWAVJUTR-UHFFFAOYSA-N
XLogP5.27
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.82
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid (CID 53491534) is 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid is C=CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VRHKLDWWAVJUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2.C2HF3O2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20;3-2(4,5)1(6)7/h2-5,9,11-12H,1,6-8H2,(H2,20,21);(H,6,7).
What are the key properties of 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid?
7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 410.82 g/mol, XLogP of 5.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-15-ethenyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53491534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).