1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine

C18H18F5N3 — CID 123420554

IUPAC1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\C)C1C=C/C(=N/Cc2c(F)cccc2F)CC1)C(F)(F)F
InChIInChI=1S/C18H18F5N3/c1-25-16(9-17(24)18(21,22)23)11-5-7-12(8-6-11)26-10-13-14(19)3-2-4-15(13)20/h2-5,7,11,24H,6,8-10H2,1H3/b24-17-,25-16+,26-12-
InChIKeyFGVCBBZUAPOWNM-BCRRAJPWSA-N
MW371.35 g/mol
LogP4.91
Rot. Bonds5

About 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine

1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine (PubChem CID 123420554) has the molecular formula C18H18F5N3 and a molecular weight of 371.35 g/mol. Its IUPAC name is 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine.

Molecular Properties

Compound Name1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine
PubChem CID123420554
Molecular FormulaC18H18F5N3
Molecular Weight371.35 g/mol
Exact Mass371.14
IUPAC Name1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine
SMILES[H]/N=C(/C/C(=N\C)C1C=C/C(=N/Cc2c(F)cccc2F)CC1)C(F)(F)F
InChIInChI=1S/C18H18F5N3/c1-25-16(9-17(24)18(21,22)23)11-5-7-12(8-6-11)26-10-13-14(19)3-2-4-15(13)20/h2-5,7,11,24H,6,8-10H2,1H3/b24-17-,25-16+,26-12-
InChIKeyFGVCBBZUAPOWNM-BCRRAJPWSA-N
XLogP4.91
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine?
The IUPAC name of 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine (CID 123420554) is 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine.
What is the SMILES notation for 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine?
The canonical SMILES for 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine is [H]/N=C(/C/C(=N\C)C1C=C/C(=N/Cc2c(F)cccc2F)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine?
The InChIKey is FGVCBBZUAPOWNM-BCRRAJPWSA-N. The full InChI is InChI=1S/C18H18F5N3/c1-25-16(9-17(24)18(21,22)23)11-5-7-12(8-6-11)26-10-13-14(19)3-2-4-15(13)20/h2-5,7,11,24H,6,8-10H2,1H3/b24-17-,25-16+,26-12-.
What are the key properties of 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine?
1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine has a molecular weight of 371.35 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,6-difluorophenyl)methylimino]cyclohex-2-en-1-yl]-4,4,4-trifluoro-1-N-methylbutane-1,3-diimine is sourced from PubChem (CID 123420554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).