17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine

C20H15FN2 — CID 139994164

IUPAC17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine
SMILESNc1ccc2c(c1)C1c3ccc(F)cc3C2c2c(N)cccc21
InChIInChI=1S/C20H15FN2/c21-10-4-6-12-15(8-10)19-13-7-5-11(22)9-16(13)18(12)14-2-1-3-17(23)20(14)19/h1-9,18-19H,22-23H2
InChIKeyCKVWXOKOLPEWCN-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.98
Rot. Bonds

About 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine

17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine (PubChem CID 139994164) has the molecular formula C20H15FN2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine.

Molecular Properties

Compound Name17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine
PubChem CID139994164
Molecular FormulaC20H15FN2
Molecular Weight302.35 g/mol
Exact Mass302.12
IUPAC Name17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine
SMILESNc1ccc2c(c1)C1c3ccc(F)cc3C2c2c(N)cccc21
InChIInChI=1S/C20H15FN2/c21-10-4-6-12-15(8-10)19-13-7-5-11(22)9-16(13)18(12)14-2-1-3-17(23)20(14)19/h1-9,18-19H,22-23H2
InChIKeyCKVWXOKOLPEWCN-UHFFFAOYSA-N
XLogP3.98
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine?
The IUPAC name of 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine (CID 139994164) is 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine.
What is the SMILES notation for 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine?
The canonical SMILES for 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine is Nc1ccc2c(c1)C1c3ccc(F)cc3C2c2c(N)cccc21.
What is the InChIKey of 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine?
The InChIKey is CKVWXOKOLPEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2/c21-10-4-6-12-15(8-10)19-13-7-5-11(22)9-16(13)18(12)14-2-1-3-17(23)20(14)19/h1-9,18-19H,22-23H2.
What are the key properties of 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine?
17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine has a molecular weight of 302.35 g/mol, XLogP of 3.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,11-diamine is sourced from PubChem (CID 139994164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).