15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine

C20H22FN — CID 89397961

IUPAC15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine
SMILESCc1ccc2c(N)c3c(cc2c1)CC1C=C(CCF)CC3C1
InChIInChI=1S/C20H22FN/c1-12-2-3-18-15(6-12)11-17-10-14-7-13(4-5-21)8-16(9-14)19(17)20(18)22/h2-3,6-7,11,14,16H,4-5,8-10,22H2,1H3
InChIKeySULXTIFRRYKMAZ-UHFFFAOYSA-N
MW295.40 g/mol
LogP5.07
Rot. Bonds2

About 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine

15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine (PubChem CID 89397961) has the molecular formula C20H22FN and a molecular weight of 295.40 g/mol. Its IUPAC name is 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine.

Molecular Properties

Compound Name15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine
PubChem CID89397961
Molecular FormulaC20H22FN
Molecular Weight295.40 g/mol
Exact Mass295.17
IUPAC Name15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine
SMILESCc1ccc2c(N)c3c(cc2c1)CC1C=C(CCF)CC3C1
InChIInChI=1S/C20H22FN/c1-12-2-3-18-15(6-12)11-17-10-14-7-13(4-5-21)8-16(9-14)19(17)20(18)22/h2-3,6-7,11,14,16H,4-5,8-10,22H2,1H3
InChIKeySULXTIFRRYKMAZ-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.40
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine?
The IUPAC name of 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine (CID 89397961) is 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine.
What is the SMILES notation for 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine?
The canonical SMILES for 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine is Cc1ccc2c(N)c3c(cc2c1)CC1C=C(CCF)CC3C1.
What is the InChIKey of 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine?
The InChIKey is SULXTIFRRYKMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN/c1-12-2-3-18-15(6-12)11-17-10-14-7-13(4-5-21)8-16(9-14)19(17)20(18)22/h2-3,6-7,11,14,16H,4-5,8-10,22H2,1H3.
What are the key properties of 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine?
15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine has a molecular weight of 295.40 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-fluoroethyl)-7-methyltetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine is sourced from PubChem (CID 89397961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).