butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one

C12H20F3NO — CID 171794466

IUPACbutane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
SMILESC/N=C(\C=C(/C)C(C)=O)C(F)(F)F.CCCC
InChIInChI=1S/C8H10F3NO.C4H10/c1-5(6(2)13)4-7(12-3)8(9,10)11;1-3-4-2/h4H,1-3H3;3-4H2,1-2H3/b5-4+,12-7+;
InChIKeyAMSUCHDKEMXENN-FVZDMFNZSA-N
MW251.29 g/mol
LogP3.96
Rot. Bonds3

About butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one

butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one (PubChem CID 171794466) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one.

Molecular Properties

Compound Namebutane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
PubChem CID171794466
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Namebutane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
SMILESC/N=C(\C=C(/C)C(C)=O)C(F)(F)F.CCCC
InChIInChI=1S/C8H10F3NO.C4H10/c1-5(6(2)13)4-7(12-3)8(9,10)11;1-3-4-2/h4H,1-3H3;3-4H2,1-2H3/b5-4+,12-7+;
InChIKeyAMSUCHDKEMXENN-FVZDMFNZSA-N
XLogP3.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-5,5,5-trifluoro-N,N-dimethyl-4-methyliminopent-2-en-2-amine
CID 59782155
(3Z)-1,1,1-trifluoro-N,4-dimethylhexa-3,5-dien-2-imine
CID 177050310
1,1,1,5,5,5-hexafluoro-4-methyliminopent-2-en-2-amine
CID 149273405
(Z)-1,1,1-trifluoro-N-methyl-5-methylidenehept-3-en-2-imine
CID 169163898
3-methyliminohexan-2-one
CID 123425712
N,N-dimethyl-6-[(E)-5,5,5-trifluoro-4-methyliminopent-2-en-2-yl]pyridine-2-carboxamide
CID 143533773
3,6,6-trimethyl-5-methylidenehept-3-en-2-one
CID 123799744
(E)-5-methylhept-4-ene-2,3,6-trione
CID 6450443
(Z)-3-methylpent-3-en-2-one;pentane
CID 54554891
3-methyl-5-(pentafluoro-λ6-sulfanyl)octa-3,5-dien-2-one
CID 123870607
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665

Frequently Asked Questions

What is the IUPAC name of butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one?
The IUPAC name of butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one (CID 171794466) is butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one.
What is the SMILES notation for butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one?
The canonical SMILES for butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one is C/N=C(\C=C(/C)C(C)=O)C(F)(F)F.CCCC.
What is the InChIKey of butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one?
The InChIKey is AMSUCHDKEMXENN-FVZDMFNZSA-N. The full InChI is InChI=1S/C8H10F3NO.C4H10/c1-5(6(2)13)4-7(12-3)8(9,10)11;1-3-4-2/h4H,1-3H3;3-4H2,1-2H3/b5-4+,12-7+;.
What are the key properties of butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one?
butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one has a molecular weight of 251.29 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one is sourced from PubChem (CID 171794466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).