(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal

C8H11F2NO — CID 155718501

IUPAC(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal
SMILESC/N=C(\C=C(/C)C=O)C(C)(F)F
InChIInChI=1S/C8H11F2NO/c1-6(5-12)4-7(11-3)8(2,9)10/h4-5H,1-3H3/b6-4+,11-7+
InChIKeyQQORGUHGECXOBT-RQBRCHNQSA-N
MW175.18 g/mol
LogP1.86
Rot. Bonds3

About (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal

(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal (PubChem CID 155718501) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal.

Molecular Properties

Compound Name(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal
PubChem CID155718501
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal
SMILESC/N=C(\C=C(/C)C=O)C(C)(F)F
InChIInChI=1S/C8H11F2NO/c1-6(5-12)4-7(11-3)8(2,9)10/h4-5H,1-3H3/b6-4+,11-7+
InChIKeyQQORGUHGECXOBT-RQBRCHNQSA-N
XLogP1.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-6-(trifluoromethyl)-2,3-dihydropyridine-4-carbaldehyde
CID 123365985
(E)-2-methylimino-3-(trifluoromethyl)hex-3-enal
CID 144806680
(Z)-6,6,6-trifluoro-2-methyl-5-methyliminohex-3-enal
CID 147332248
(E)-7,7,7-trifluoro-4-methyl-6-methyliminohept-4-en-3-one
CID 155280906
(2E)-2-(C,N-dimethylcarbonimidoyl)-4-fluoropenta-2,4-dienal
CID 143720354
(E)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enal
CID 144210147
(E)-2-[N-propan-2-yl-C-(trifluoromethyl)carbonimidoyl]but-2-enal
CID 144379115
(3E)-2-methylimino-4-(trifluoromethyl)hexa-3,5-dienal
CID 153396831
5-(2,2,2-trifluoroethyl)-2H-pyrrole-3-carbaldehyde
CID 157200436
(E)-6,6,6-trifluoro-3-methyl-5-methyliminohex-3-en-2-one
CID 171794467
6-Propa-1,2-dienyl-2,3-dihydropyridine-5-carbaldehyde
CID 89268689
(E)-2-ethyl-4-methyliminopent-2-enal
CID 123712641

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal?
The IUPAC name of (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal (CID 155718501) is (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal.
What is the SMILES notation for (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal?
The canonical SMILES for (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal is C/N=C(\C=C(/C)C=O)C(C)(F)F.
What is the InChIKey of (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal?
The InChIKey is QQORGUHGECXOBT-RQBRCHNQSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-6(5-12)4-7(11-3)8(2,9)10/h4-5H,1-3H3/b6-4+,11-7+.
What are the key properties of (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal?
(E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal has a molecular weight of 175.18 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-difluoro-2-methyl-4-methyliminohex-2-enal is sourced from PubChem (CID 155718501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).