1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one

C12H9F6NO — CID 91898112

IUPAC1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F6NO/c1-7(6-10(20)12(16,17)18)19-9-4-2-8(3-5-9)11(13,14)15/h2-5H,6H2,1H3/b19-7+
InChIKeyCUCZAVYBVWXFJZ-FBCYGCLPSA-N
MW297.20 g/mol
LogP4.32
Rot. Bonds3

About 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one

1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one (PubChem CID 91898112) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one
PubChem CID91898112
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H9F6NO/c1-7(6-10(20)12(16,17)18)19-9-4-2-8(3-5-9)11(13,14)15/h2-5H,6H2,1H3/b19-7+
InChIKeyCUCZAVYBVWXFJZ-FBCYGCLPSA-N
XLogP4.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethylidene)-3-[4-(trifluoromethyl)phenyl]iminobutanoic acid
CID 152866492
ethyl (Z)-5-amino-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
CID 171842735
1-[4-(trifluoromethyl)anilino]pentan-3-one
CID 154015684
N-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 139245860
ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 3311
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11300013
N-phenyl-1-[4-(trifluoromethyl)phenyl]ethan(15N)imine
CID 177400507
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
1-methylidene-2-[4-(trifluoromethyl)phenyl]guanidine
CID 174359936
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
1-[5-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]thiophen-2-yl]-N-[4-(trifluoromethyl)phenyl]ethanimine
CID 20701862

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one (CID 91898112) is 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one is C/C(CC(=O)C(F)(F)F)=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one?
The InChIKey is CUCZAVYBVWXFJZ-FBCYGCLPSA-N. The full InChI is InChI=1S/C12H9F6NO/c1-7(6-10(20)12(16,17)18)19-9-4-2-8(3-5-9)11(13,14)15/h2-5H,6H2,1H3/b19-7+.
What are the key properties of 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one?
1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one has a molecular weight of 297.20 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[4-(trifluoromethyl)phenyl]iminopentan-2-one is sourced from PubChem (CID 91898112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).