1,1,1-trifluoro-2-methyloct-7-en-4-imine

C9H14F3N — CID 139423692

IUPAC1,1,1-trifluoro-2-methyloct-7-en-4-imine
SMILES[H]/N=C(\CCC=C)CC(C)C(F)(F)F
InChIInChI=1S/C9H14F3N/c1-3-4-5-8(13)6-7(2)9(10,11)12/h3,7,13H,1,4-6H2,2H3/b13-8+
InChIKeyDZPJQQYENMWHCD-MDWZMJQESA-N
MW193.21 g/mol
LogP3.56
Rot. Bonds5

About 1,1,1-trifluoro-2-methyloct-7-en-4-imine

1,1,1-trifluoro-2-methyloct-7-en-4-imine (PubChem CID 139423692) has the molecular formula C9H14F3N and a molecular weight of 193.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyloct-7-en-4-imine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyloct-7-en-4-imine
PubChem CID139423692
Molecular FormulaC9H14F3N
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC Name1,1,1-trifluoro-2-methyloct-7-en-4-imine
SMILES[H]/N=C(\CCC=C)CC(C)C(F)(F)F
InChIInChI=1S/C9H14F3N/c1-3-4-5-8(13)6-7(2)9(10,11)12/h3,7,13H,1,4-6H2,2H3/b13-8+
InChIKeyDZPJQQYENMWHCD-MDWZMJQESA-N
XLogP3.56
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 53.56
H-Bond Donors ≤ 51
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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Related Compounds

(3R)-5-ethenyl-2-fluoro-3-methyl-7-methylidenenon-8-en-4-imine
CID 139423709
3-Methyldec-1-en-5-imine
CID 123614740
2-Methylnon-8-en-3-imine
CID 123741640
2-Methyloct-7-en-4-imine
CID 163648956
(5S)-5,7-dimethyloct-1-en-4-imine
CID 169867086

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyloct-7-en-4-imine?
The IUPAC name of 1,1,1-trifluoro-2-methyloct-7-en-4-imine (CID 139423692) is 1,1,1-trifluoro-2-methyloct-7-en-4-imine.
What is the SMILES notation for 1,1,1-trifluoro-2-methyloct-7-en-4-imine?
The canonical SMILES for 1,1,1-trifluoro-2-methyloct-7-en-4-imine is [H]/N=C(\CCC=C)CC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyloct-7-en-4-imine?
The InChIKey is DZPJQQYENMWHCD-MDWZMJQESA-N. The full InChI is InChI=1S/C9H14F3N/c1-3-4-5-8(13)6-7(2)9(10,11)12/h3,7,13H,1,4-6H2,2H3/b13-8+.
What are the key properties of 1,1,1-trifluoro-2-methyloct-7-en-4-imine?
1,1,1-trifluoro-2-methyloct-7-en-4-imine has a molecular weight of 193.21 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyloct-7-en-4-imine is sourced from PubChem (CID 139423692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).