N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine

C22H36FN — CID 123774604

IUPACN-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine
SMILESCCCCN(C=CC(C)C1CC=C=CC2CC2(F)CCC1)CCC
InChIInChI=1S/C22H36FN/c1-4-6-16-24(15-5-2)17-13-19(3)20-10-7-8-12-21-18-22(21,23)14-9-11-20/h7,12-13,17,19-21H,4-6,9-11,14-16,18H2,1-3H3
InChIKeyNKYFMRATLPOOJV-UHFFFAOYSA-N
MW333.54 g/mol
LogP6.28
Rot. Bonds8

About N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine

N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine (PubChem CID 123774604) has the molecular formula C22H36FN and a molecular weight of 333.54 g/mol. Its IUPAC name is N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine.

Molecular Properties

Compound NameN-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine
PubChem CID123774604
Molecular FormulaC22H36FN
Molecular Weight333.54 g/mol
Exact Mass333.28
IUPAC NameN-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine
SMILESCCCCN(C=CC(C)C1CC=C=CC2CC2(F)CCC1)CCC
InChIInChI=1S/C22H36FN/c1-4-6-16-24(15-5-2)17-13-19(3)20-10-7-8-12-21-18-22(21,23)14-9-11-20/h7,12-13,17,19-21H,4-6,9-11,14-16,18H2,1-3H3
InChIKeyNKYFMRATLPOOJV-UHFFFAOYSA-N
XLogP6.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.54
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine?
The IUPAC name of N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine (CID 123774604) is N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine.
What is the SMILES notation for N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine?
The canonical SMILES for N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine is CCCCN(C=CC(C)C1CC=C=CC2CC2(F)CCC1)CCC.
What is the InChIKey of N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine?
The InChIKey is NKYFMRATLPOOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN/c1-4-6-16-24(15-5-2)17-13-19(3)20-10-7-8-12-21-18-22(21,23)14-9-11-20/h7,12-13,17,19-21H,4-6,9-11,14-16,18H2,1-3H3.
What are the key properties of N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine?
N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine has a molecular weight of 333.54 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(1-fluoro-5-bicyclo[8.1.0]undeca-7,8-dienyl)-N-propylbut-1-en-1-amine is sourced from PubChem (CID 123774604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).