N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine

C17H27F2N — CID 134301380

IUPACN-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine
SMILESCCC(C)/C(C)=N/C(=C(\C=C(C)C)C(C)(F)F)C1CC1
InChIInChI=1S/C17H27F2N/c1-7-12(4)13(5)20-16(14-8-9-14)15(10-11(2)3)17(6,18)19/h10,12,14H,7-9H2,1-6H3/b16-15+,20-13+
InChIKeyMEPREKXRYIOCRF-MMKFLGFQSA-N
MW283.41 g/mol
LogP5.78
Rot. Bonds6

About N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine

N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine (PubChem CID 134301380) has the molecular formula C17H27F2N and a molecular weight of 283.41 g/mol. Its IUPAC name is N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine.

Molecular Properties

Compound NameN-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine
PubChem CID134301380
Molecular FormulaC17H27F2N
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC NameN-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine
SMILESCCC(C)/C(C)=N/C(=C(\C=C(C)C)C(C)(F)F)C1CC1
InChIInChI=1S/C17H27F2N/c1-7-12(4)13(5)20-16(14-8-9-14)15(10-11(2)3)17(6,18)19/h10,12,14H,7-9H2,1-6H3/b16-15+,20-13+
InChIKeyMEPREKXRYIOCRF-MMKFLGFQSA-N
XLogP5.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.41
LogP ≤ 55.78
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-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine?
The IUPAC name of N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine (CID 134301380) is N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine.
What is the SMILES notation for N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine?
The canonical SMILES for N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine is CCC(C)/C(C)=N/C(=C(\C=C(C)C)C(C)(F)F)C1CC1.
What is the InChIKey of N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine?
The InChIKey is MEPREKXRYIOCRF-MMKFLGFQSA-N. The full InChI is InChI=1S/C17H27F2N/c1-7-12(4)13(5)20-16(14-8-9-14)15(10-11(2)3)17(6,18)19/h10,12,14H,7-9H2,1-6H3/b16-15+,20-13+.
What are the key properties of N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine?
N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine has a molecular weight of 283.41 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-cyclopropyl-2-(1,1-difluoroethyl)-4-methylpenta-1,3-dienyl]-3-methylpentan-2-imine is sourced from PubChem (CID 134301380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).