(2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine

C21H31FN2 — CID 137419257

IUPAC(2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine
SMILESCC/C=C/C(/C=C(\N)CC1C2=CC(F)=C(C)C21)CCN1CCCC1
InChIInChI=1S/C21H31FN2/c1-3-4-7-16(8-11-24-9-5-6-10-24)12-17(23)13-18-19-14-20(22)15(2)21(18)19/h4,7,12,14,16,18,21H,3,5-6,8-11,13,23H2,1-2H3/b7-4+,17-12-
InChIKeyZXHWOFYEVGJMIN-RPECDIRHSA-N
MW330.49 g/mol
LogP4.72
Rot. Bonds8

About (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine

(2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine (PubChem CID 137419257) has the molecular formula C21H31FN2 and a molecular weight of 330.49 g/mol. Its IUPAC name is (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine.

Molecular Properties

Compound Name(2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine
PubChem CID137419257
Molecular FormulaC21H31FN2
Molecular Weight330.49 g/mol
Exact Mass330.25
IUPAC Name(2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine
SMILESCC/C=C/C(/C=C(\N)CC1C2=CC(F)=C(C)C21)CCN1CCCC1
InChIInChI=1S/C21H31FN2/c1-3-4-7-16(8-11-24-9-5-6-10-24)12-17(23)13-18-19-14-20(22)15(2)21(18)19/h4,7,12,14,16,18,21H,3,5-6,8-11,13,23H2,1-2H3/b7-4+,17-12-
InChIKeyZXHWOFYEVGJMIN-RPECDIRHSA-N
XLogP4.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine?
The IUPAC name of (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine (CID 137419257) is (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine.
What is the SMILES notation for (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine?
The canonical SMILES for (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine is CC/C=C/C(/C=C(\N)CC1C2=CC(F)=C(C)C21)CCN1CCCC1.
What is the InChIKey of (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine?
The InChIKey is ZXHWOFYEVGJMIN-RPECDIRHSA-N. The full InChI is InChI=1S/C21H31FN2/c1-3-4-7-16(8-11-24-9-5-6-10-24)12-17(23)13-18-19-14-20(22)15(2)21(18)19/h4,7,12,14,16,18,21H,3,5-6,8-11,13,23H2,1-2H3/b7-4+,17-12-.
What are the key properties of (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine?
(2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine has a molecular weight of 330.49 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-1-(3-fluoro-4-methyl-6-bicyclo[3.1.0]hexa-1,3-dienyl)-4-(2-pyrrolidin-1-ylethyl)octa-2,5-dien-2-amine is sourced from PubChem (CID 137419257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).