N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine

C17H29F2N — CID 129066317

IUPACN-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine
SMILESC=C(/C=C(\C)CC(C)(C)/N=C(\C)CC)CCC(C)(F)F
InChIInChI=1S/C17H29F2N/c1-8-15(4)20-16(5,6)12-14(3)11-13(2)9-10-17(7,18)19/h11H,2,8-10,12H2,1,3-7H3/b14-11+,20-15+
InChIKeyOTOPUWRCLJAJRQ-LPCVSTDKSA-N
MW285.42 g/mol
LogP5.96
Rot. Bonds8

About N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine

N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine (PubChem CID 129066317) has the molecular formula C17H29F2N and a molecular weight of 285.42 g/mol. Its IUPAC name is N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine.

Molecular Properties

Compound NameN-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine
PubChem CID129066317
Molecular FormulaC17H29F2N
Molecular Weight285.42 g/mol
Exact Mass285.23
IUPAC NameN-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine
SMILESC=C(/C=C(\C)CC(C)(C)/N=C(\C)CC)CCC(C)(F)F
InChIInChI=1S/C17H29F2N/c1-8-15(4)20-16(5,6)12-14(3)11-13(2)9-10-17(7,18)19/h11H,2,8-10,12H2,1,3-7H3/b14-11+,20-15+
InChIKeyOTOPUWRCLJAJRQ-LPCVSTDKSA-N
XLogP5.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine?
The IUPAC name of N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine (CID 129066317) is N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine.
What is the SMILES notation for N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine?
The canonical SMILES for N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine is C=C(/C=C(\C)CC(C)(C)/N=C(\C)CC)CCC(C)(F)F.
What is the InChIKey of N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine?
The InChIKey is OTOPUWRCLJAJRQ-LPCVSTDKSA-N. The full InChI is InChI=1S/C17H29F2N/c1-8-15(4)20-16(5,6)12-14(3)11-13(2)9-10-17(7,18)19/h11H,2,8-10,12H2,1,3-7H3/b14-11+,20-15+.
What are the key properties of N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine?
N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine has a molecular weight of 285.42 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-9,9-difluoro-2,4-dimethyl-6-methylidenedec-4-en-2-yl]butan-2-imine is sourced from PubChem (CID 129066317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).