2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine

C22H30FN — CID 134591286

IUPAC2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine
SMILESC=C(C)C1CC(C/C(=N/C)C2=CCC(C#CCCF)C=C2)C1(C)C
InChIInChI=1S/C22H30FN/c1-16(2)20-14-19(22(20,3)4)15-21(24-5)18-11-9-17(10-12-18)8-6-7-13-23/h9,11-12,17,19-20H,1,7,10,13-15H2,2-5H3/b24-21-
InChIKeySLHPNROFHUVZFI-FLFQWRMESA-N
MW327.49 g/mol
LogP5.55
Rot. Bonds5

About 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine

2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine (PubChem CID 134591286) has the molecular formula C22H30FN and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine
PubChem CID134591286
Molecular FormulaC22H30FN
Molecular Weight327.49 g/mol
Exact Mass327.24
IUPAC Name2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine
SMILESC=C(C)C1CC(C/C(=N/C)C2=CCC(C#CCCF)C=C2)C1(C)C
InChIInChI=1S/C22H30FN/c1-16(2)20-14-19(22(20,3)4)15-21(24-5)18-11-9-17(10-12-18)8-6-7-13-23/h9,11-12,17,19-20H,1,7,10,13-15H2,2-5H3/b24-21-
InChIKeySLHPNROFHUVZFI-FLFQWRMESA-N
XLogP5.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine?
The IUPAC name of 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine (CID 134591286) is 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine.
What is the SMILES notation for 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine?
The canonical SMILES for 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine is C=C(C)C1CC(C/C(=N/C)C2=CCC(C#CCCF)C=C2)C1(C)C.
What is the InChIKey of 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine?
The InChIKey is SLHPNROFHUVZFI-FLFQWRMESA-N. The full InChI is InChI=1S/C22H30FN/c1-16(2)20-14-19(22(20,3)4)15-21(24-5)18-11-9-17(10-12-18)8-6-7-13-23/h9,11-12,17,19-20H,1,7,10,13-15H2,2-5H3/b24-21-.
What are the key properties of 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine?
2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine has a molecular weight of 327.49 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-prop-1-en-2-ylcyclobutyl)-1-[4-(4-fluorobut-1-ynyl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine is sourced from PubChem (CID 134591286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).