(8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine

C20H24FN — CID 73349358

IUPAC(8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
SMILESFc1cccc(CCCNC2C3C4CC5C6C4CC3C6C52)c1
InChIInChI=1S/C20H24FN/c21-11-5-1-3-10(7-11)4-2-6-22-20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h1,3,5,7,12-20,22H,2,4,6,8-9H2
InChIKeySJWCMFMHVZULSJ-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.49
Rot. Bonds5

About (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine

(8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine (PubChem CID 73349358) has the molecular formula C20H24FN and a molecular weight of 297.42 g/mol. Its IUPAC name is (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine.

Molecular Properties

Compound Name(8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
PubChem CID73349358
Molecular FormulaC20H24FN
Molecular Weight297.42 g/mol
Exact Mass297.19
IUPAC Name(8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
SMILESFc1cccc(CCCNC2C3C4CC5C6C4CC3C6C52)c1
InChIInChI=1S/C20H24FN/c21-11-5-1-3-10(7-11)4-2-6-22-20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h1,3,5,7,12-20,22H,2,4,6,8-9H2
InChIKeySJWCMFMHVZULSJ-UHFFFAOYSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The IUPAC name of (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine (CID 73349358) is (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine.
What is the SMILES notation for (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The canonical SMILES for (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine is Fc1cccc(CCCNC2C3C4CC5C6C4CC3C6C52)c1.
What is the InChIKey of (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The InChIKey is SJWCMFMHVZULSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN/c21-11-5-1-3-10(7-11)4-2-6-22-20-17-13-9-14-16-12(13)8-15(17)18(16)19(14)20/h1,3,5,7,12-20,22H,2,4,6,8-9H2.
What are the key properties of (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
(8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine has a molecular weight of 297.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[3-(3-fluorophenyl)propyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine is sourced from PubChem (CID 73349358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).