2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide

C12H17F4N3 — CID 123617855

IUPAC2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide
SMILES[H]/N=C(\C/C=C(\C)C/N=C(\N)C(F)=CCC)C(F)(F)F
InChIInChI=1S/C12H17F4N3/c1-3-4-9(13)11(18)19-7-8(2)5-6-10(17)12(14,15)16/h4-5,17H,3,6-7H2,1-2H3,(H2,18,19)/b8-5+,9-4?,17-10+
InChIKeyZEXDDNODRDYTGG-LLLZQTCCSA-N
MW279.28 g/mol
LogP3.53
Rot. Bonds6

About 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide

2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide (PubChem CID 123617855) has the molecular formula C12H17F4N3 and a molecular weight of 279.28 g/mol. Its IUPAC name is 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide.

Molecular Properties

Compound Name2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide
PubChem CID123617855
Molecular FormulaC12H17F4N3
Molecular Weight279.28 g/mol
Exact Mass279.14
IUPAC Name2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide
SMILES[H]/N=C(\C/C=C(\C)C/N=C(\N)C(F)=CCC)C(F)(F)F
InChIInChI=1S/C12H17F4N3/c1-3-4-9(13)11(18)19-7-8(2)5-6-10(17)12(14,15)16/h4-5,17H,3,6-7H2,1-2H3,(H2,18,19)/b8-5+,9-4?,17-10+
InChIKeyZEXDDNODRDYTGG-LLLZQTCCSA-N
XLogP3.53
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-2-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]but-2-enyl]ethanimidamide
CID 155728806
(E)-N'-(2,2-difluoroethyl)-3-methylhex-2-enimidamide
CID 169247325

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide?
The IUPAC name of 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide (CID 123617855) is 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide.
What is the SMILES notation for 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide?
The canonical SMILES for 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide is [H]/N=C(\C/C=C(\C)C/N=C(\N)C(F)=CCC)C(F)(F)F.
What is the InChIKey of 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide?
The InChIKey is ZEXDDNODRDYTGG-LLLZQTCCSA-N. The full InChI is InChI=1S/C12H17F4N3/c1-3-4-9(13)11(18)19-7-8(2)5-6-10(17)12(14,15)16/h4-5,17H,3,6-7H2,1-2H3,(H2,18,19)/b8-5+,9-4?,17-10+.
What are the key properties of 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide?
2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide has a molecular weight of 279.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-[(E)-6,6,6-trifluoro-5-imino-2-methylhex-2-enyl]pent-2-enimidamide is sourced from PubChem (CID 123617855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).