N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine

C12H20F3N — CID 174278714

IUPACN-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine
SMILESCCC/C=N/C(=C(\C)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H20F3N/c1-6-7-8-16-10(11(3,4)5)9(2)12(13,14)15/h8H,6-7H2,1-5H3/b10-9+,16-8+
InChIKeyYHMQLFVSANFZDR-JTYUCJLDSA-N
MW235.29 g/mol
LogP4.74
Rot. Bonds3

About N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine

N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine (PubChem CID 174278714) has the molecular formula C12H20F3N and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine.

Molecular Properties

Compound NameN-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine
PubChem CID174278714
Molecular FormulaC12H20F3N
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC NameN-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine
SMILESCCC/C=N/C(=C(\C)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H20F3N/c1-6-7-8-16-10(11(3,4)5)9(2)12(13,14)15/h8H,6-7H2,1-5H3/b10-9+,16-8+
InChIKeyYHMQLFVSANFZDR-JTYUCJLDSA-N
XLogP4.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine?
The IUPAC name of N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine (CID 174278714) is N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine.
What is the SMILES notation for N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine?
The canonical SMILES for N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine is CCC/C=N/C(=C(\C)C(F)(F)F)C(C)(C)C.
What is the InChIKey of N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine?
The InChIKey is YHMQLFVSANFZDR-JTYUCJLDSA-N. The full InChI is InChI=1S/C12H20F3N/c1-6-7-8-16-10(11(3,4)5)9(2)12(13,14)15/h8H,6-7H2,1-5H3/b10-9+,16-8+.
What are the key properties of N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine?
N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine has a molecular weight of 235.29 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,1,1-trifluoro-2,4,4-trimethylpent-2-en-3-yl]butan-1-imine is sourced from PubChem (CID 174278714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).