(8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine

C19H22FN — CID 53324553

IUPAC(8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
SMILESFc1cccc(CCNC2C3C4CC5C6C4CC3C6C52)c1
InChIInChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2
InChIKeyFZIIBLBHXXRTMG-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.10
Rot. Bonds4

About (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine

(8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine (PubChem CID 53324553) has the molecular formula C19H22FN and a molecular weight of 283.39 g/mol. Its IUPAC name is (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine.

Molecular Properties

Compound Name(8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
PubChem CID53324553
Molecular FormulaC19H22FN
Molecular Weight283.39 g/mol
Exact Mass283.17
IUPAC Name(8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine
SMILESFc1cccc(CCNC2C3C4CC5C6C4CC3C6C52)c1
InChIInChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2
InChIKeyFZIIBLBHXXRTMG-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The IUPAC name of (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine (CID 53324553) is (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine.
What is the SMILES notation for (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The canonical SMILES for (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine is Fc1cccc(CCNC2C3C4CC5C6C4CC3C6C52)c1.
What is the InChIKey of (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
The InChIKey is FZIIBLBHXXRTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN/c20-10-3-1-2-9(6-10)4-5-21-19-16-12-8-13-15-11(12)7-14(16)17(15)18(13)19/h1-3,6,11-19,21H,4-5,7-8H2.
What are the key properties of (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine?
(8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine has a molecular weight of 283.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[2-(3-fluorophenyl)ethyl]pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-amine is sourced from PubChem (CID 53324553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).