1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine

C18H29F2N — CID 129066469

IUPAC1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine
SMILESCC(C)=C/C(=N\C/C(C)=C\C(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C18H29F2N/c1-13(2)10-15(5)12-21-17(11-14(3)4)16-6-8-18(19,20)9-7-16/h10-11,13,16H,6-9,12H2,1-5H3/b15-10-,21-17+
InChIKeyOZAZAIYJYIBYBB-IQKYMNDRSA-N
MW297.43 g/mol
LogP5.82
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine

1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine (PubChem CID 129066469) has the molecular formula C18H29F2N and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine
PubChem CID129066469
Molecular FormulaC18H29F2N
Molecular Weight297.43 g/mol
Exact Mass297.23
IUPAC Name1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine
SMILESCC(C)=C/C(=N\C/C(C)=C\C(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C18H29F2N/c1-13(2)10-15(5)12-21-17(11-14(3)4)16-6-8-18(19,20)9-7-16/h10-11,13,16H,6-9,12H2,1-5H3/b15-10-,21-17+
InChIKeyOZAZAIYJYIBYBB-IQKYMNDRSA-N
XLogP5.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.43
LogP ≤ 55.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine (CID 129066469) is 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine is CC(C)=C/C(=N\C/C(C)=C\C(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine?
The InChIKey is OZAZAIYJYIBYBB-IQKYMNDRSA-N. The full InChI is InChI=1S/C18H29F2N/c1-13(2)10-15(5)12-21-17(11-14(3)4)16-6-8-18(19,20)9-7-16/h10-11,13,16H,6-9,12H2,1-5H3/b15-10-,21-17+.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine?
1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine has a molecular weight of 297.43 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N-[(Z)-2,4-dimethylpent-2-enyl]-3-methylbut-2-en-1-imine is sourced from PubChem (CID 129066469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).