2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane

C15H27F2N — CID 178168484

IUPAC2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane
SMILESCC.[H]/N=C(\C(C)=C(C)CC)C(C)C1CC(F)(F)C1
InChIInChI=1S/C13H21F2N.C2H6/c1-5-8(2)9(3)12(16)10(4)11-6-13(14,15)7-11;1-2/h10-11,16H,5-7H2,1-4H3;1-2H3/b9-8?,16-12+;
InChIKeyPPAPALJXRNMSEE-LHIHPOAVSA-N
MW259.38 g/mol
LogP5.46
Rot. Bonds4

About 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane

2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane (PubChem CID 178168484) has the molecular formula C15H27F2N and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane
PubChem CID178168484
Molecular FormulaC15H27F2N
Molecular Weight259.38 g/mol
Exact Mass259.21
IUPAC Name2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane
SMILESCC.[H]/N=C(\C(C)=C(C)CC)C(C)C1CC(F)(F)C1
InChIInChI=1S/C13H21F2N.C2H6/c1-5-8(2)9(3)12(16)10(4)11-6-13(14,15)7-11;1-2/h10-11,16H,5-7H2,1-4H3;1-2H3/b9-8?,16-12+;
InChIKeyPPAPALJXRNMSEE-LHIHPOAVSA-N
XLogP5.46
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.38
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Difluoro-2,4-dimethylcyclopenten-1-yl)ethanimine
CID 139425184
1-(3,3-Difluoro-2,4-dimethylcyclopenten-1-yl)-2,2,2-trifluoroethanimine
CID 139425186
1-(5-Ethyl-3,3-difluoro-2,4,5-trimethylcyclopenten-1-yl)-2,2,2-trifluoroethanimine
CID 139425189
2-Fluoro-1-(3-fluoro-2,4,5-trimethylcyclopenten-1-yl)ethanimine
CID 169992369
2-[(E)-4,4-difluoro-2,3-dimethylpent-2-enyl]cyclopentan-1-imine
CID 170008157
3-Butan-2-ylidene-4-ethyl-5,5-difluoro-8-methyldecan-2-imine
CID 178159868
2-(3,3-Difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine
CID 178168485
4-(2,3-Dimethylcyclobutyl)-3,5-dimethylhept-3-en-2-imine
CID 123834599
3-Butan-2-ylidene-4-ethyloctan-2-imine
CID 178160520

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane (CID 178168484) is 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane is CC.[H]/N=C(\C(C)=C(C)CC)C(C)C1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane?
The InChIKey is PPAPALJXRNMSEE-LHIHPOAVSA-N. The full InChI is InChI=1S/C13H21F2N.C2H6/c1-5-8(2)9(3)12(16)10(4)11-6-13(14,15)7-11;1-2/h10-11,16H,5-7H2,1-4H3;1-2H3/b9-8?,16-12+;.
What are the key properties of 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane?
2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane has a molecular weight of 259.38 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-4,5-dimethylhept-4-en-3-imine;ethane is sourced from PubChem (CID 178168484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).