2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile

C20H25FN2 — CID 155136289

IUPAC2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile
SMILESC=C(/C=C(\C(=C)C)C1=C(F)C=CCCC1C#N)/C(=C/C)N(C)C
InChIInChI=1S/C20H25FN2/c1-7-19(23(5)6)15(4)12-17(14(2)3)20-16(13-22)10-8-9-11-18(20)21/h7,9,11-12,16H,2,4,8,10H2,1,3,5-6H3/b17-12+,19-7-
InChIKeyXTPCIRSTFXZTHQ-KSAXCPPGSA-N
MW312.43 g/mol
LogP5.22
Rot. Bonds5

About 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile

2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile (PubChem CID 155136289) has the molecular formula C20H25FN2 and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile
PubChem CID155136289
Molecular FormulaC20H25FN2
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC Name2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile
SMILESC=C(/C=C(\C(=C)C)C1=C(F)C=CCCC1C#N)/C(=C/C)N(C)C
InChIInChI=1S/C20H25FN2/c1-7-19(23(5)6)15(4)12-17(14(2)3)20-16(13-22)10-8-9-11-18(20)21/h7,9,11-12,16H,2,4,8,10H2,1,3,5-6H3/b17-12+,19-7-
InChIKeyXTPCIRSTFXZTHQ-KSAXCPPGSA-N
XLogP5.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile?
The IUPAC name of 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile (CID 155136289) is 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile.
What is the SMILES notation for 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile?
The canonical SMILES for 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile is C=C(/C=C(\C(=C)C)C1=C(F)C=CCCC1C#N)/C(=C/C)N(C)C.
What is the InChIKey of 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile?
The InChIKey is XTPCIRSTFXZTHQ-KSAXCPPGSA-N. The full InChI is InChI=1S/C20H25FN2/c1-7-19(23(5)6)15(4)12-17(14(2)3)20-16(13-22)10-8-9-11-18(20)21/h7,9,11-12,16H,2,4,8,10H2,1,3,5-6H3/b17-12+,19-7-.
What are the key properties of 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile?
2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile has a molecular weight of 312.43 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,6Z)-6-(dimethylamino)-2-methyl-5-methylideneocta-1,3,6-trien-3-yl]-3-fluorocyclohepta-2,4-diene-1-carbonitrile is sourced from PubChem (CID 155136289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).