2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine

C20H31FN2 — CID 166651367

IUPAC2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine
SMILESC=C(F)CC/C=C(\C)CN1C(=C)C(C(=C)C)=CCN1CCCC
InChIInChI=1S/C20H31FN2/c1-7-8-13-22-14-12-20(16(2)3)19(6)23(22)15-17(4)10-9-11-18(5)21/h10,12H,2,5-9,11,13-15H2,1,3-4H3/b17-10+
InChIKeySZQUWLSCELUVQA-LICLKQGHSA-N
MW318.48 g/mol
LogP5.55
Rot. Bonds9

About 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine

2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine (PubChem CID 166651367) has the molecular formula C20H31FN2 and a molecular weight of 318.48 g/mol. Its IUPAC name is 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine.

Molecular Properties

Compound Name2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine
PubChem CID166651367
Molecular FormulaC20H31FN2
Molecular Weight318.48 g/mol
Exact Mass318.25
IUPAC Name2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine
SMILESC=C(F)CC/C=C(\C)CN1C(=C)C(C(=C)C)=CCN1CCCC
InChIInChI=1S/C20H31FN2/c1-7-8-13-22-14-12-20(16(2)3)19(6)23(22)15-17(4)10-9-11-18(5)21/h10,12H,2,5-9,11,13-15H2,1,3-4H3/b17-10+
InChIKeySZQUWLSCELUVQA-LICLKQGHSA-N
XLogP5.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-2-(6-fluorocyclohexa-1,5-dien-1-yl)-1,2-diazabicyclo[3.1.1]hepta-3,5-diene
CID 71130150
N-(1-cyclopropylideneethyl)-N-[2-(2-fluorocyclohexa-1,5-dien-1-yl)ethyl]hexa-2,4-dien-3-amine
CID 123404943
2-N-(2-fluoroethyl)-2-N-hexa-3,5-dien-3-yl-6-N,6-N,3-trimethylhepta-1,3,5-triene-2,6-diamine
CID 123501893
7-fluoro-1,3-dimethyl-2-propyl-7aH-indazole
CID 132127410
(Z)-N-[(3Z)-3-ethyl-4-fluoropenta-1,3-dien-2-yl]-3-methyl-5-methylidene-N-(methylideneamino)hept-3-en-4-amine
CID 142488462
(1E,3Z,5E)-5-ethenyl-N-ethyl-6-fluoro-N-[1-(1-methyl-2H-pyridin-4-yl)ethenyl]hepta-1,3,5-trien-1-amine
CID 146260476
(6E)-1-ethyl-6-ethylidene-2-[(3E)-3-fluoropenta-1,3-dien-2-yl]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridine
CID 146385505
3-ethyl-4-fluoro-1,6-dimethyl-2H-pyridine
CID 146669125
1-Butyl-1-(5-fluorocyclohexa-1,5-dien-1-yl)hydrazine
CID 164145657
N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-N,3,4-trimethylpenta-1,4-dien-2-amine
CID 166651269
(3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine
CID 166651287
1-[(Z)-3,4-difluoro-2-methylidenepent-3-enyl]-2,2-dimethyl-1-penta-1,4-dien-2-ylhydrazine
CID 166651400

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine?
The IUPAC name of 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine (CID 166651367) is 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine.
What is the SMILES notation for 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine?
The canonical SMILES for 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine is C=C(F)CC/C=C(\C)CN1C(=C)C(C(=C)C)=CCN1CCCC.
What is the InChIKey of 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine?
The InChIKey is SZQUWLSCELUVQA-LICLKQGHSA-N. The full InChI is InChI=1S/C20H31FN2/c1-7-8-13-22-14-12-20(16(2)3)19(6)23(22)15-17(4)10-9-11-18(5)21/h10,12H,2,5-9,11,13-15H2,1,3-4H3/b17-10+.
What are the key properties of 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine?
2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine has a molecular weight of 318.48 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(2E)-6-fluoro-2-methylhepta-2,6-dienyl]-6-methylidene-5-prop-1-en-2-yl-3H-pyridazine is sourced from PubChem (CID 166651367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).