11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene

C20H34FN — CID 130370981

IUPAC11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene
SMILESCCC1=C(/C=C(\C)F)C2(CC(C)C)CCCCN(C)CCC12
InChIInChI=1S/C20H34FN/c1-6-17-18-9-12-22(5)11-8-7-10-20(18,14-15(2)3)19(17)13-16(4)21/h13,15,18H,6-12,14H2,1-5H3/b16-13+
InChIKeyTWICMYVEQHHPER-DTQAZKPQSA-N
MW307.50 g/mol
LogP5.73
Rot. Bonds4

About 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene

11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene (PubChem CID 130370981) has the molecular formula C20H34FN and a molecular weight of 307.50 g/mol. Its IUPAC name is 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene.

Molecular Properties

Compound Name11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene
PubChem CID130370981
Molecular FormulaC20H34FN
Molecular Weight307.50 g/mol
Exact Mass307.27
IUPAC Name11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene
SMILESCCC1=C(/C=C(\C)F)C2(CC(C)C)CCCCN(C)CCC12
InChIInChI=1S/C20H34FN/c1-6-17-18-9-12-22(5)11-8-7-10-20(18,14-15(2)3)19(17)13-16(4)21/h13,15,18H,6-12,14H2,1-5H3/b16-13+
InChIKeyTWICMYVEQHHPER-DTQAZKPQSA-N
XLogP5.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene with MolForge

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Related Compounds

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CID 124035592
4-(2-ethyl-1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(4-fluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylpentan-1-amine
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1-[(4Z,6Z)-9-tert-butyl-7-(1-fluoroethyl)-10,12-dimethyl-4-propan-2-yl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene?
The IUPAC name of 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene (CID 130370981) is 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene.
What is the SMILES notation for 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene?
The canonical SMILES for 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene is CCC1=C(/C=C(\C)F)C2(CC(C)C)CCCCN(C)CCC12.
What is the InChIKey of 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene?
The InChIKey is TWICMYVEQHHPER-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H34FN/c1-6-17-18-9-12-22(5)11-8-7-10-20(18,14-15(2)3)19(17)13-16(4)21/h13,15,18H,6-12,14H2,1-5H3/b16-13+.
What are the key properties of 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene?
11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene has a molecular weight of 307.50 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-10-[(E)-2-fluoroprop-1-enyl]-4-methyl-9-(2-methylpropyl)-4-azabicyclo[7.2.0]undec-10-ene is sourced from PubChem (CID 130370981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).