4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile

C24H30F2N2O2 — CID 91575767

IUPAC4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESC=NC1CCc2cc(OCC3CCC(C4CCC(C#N)CC4)CC3)c(F)c(F)c2O1
InChIInChI=1S/C24H30F2N2O2/c1-28-21-11-10-19-12-20(22(25)23(26)24(19)30-21)29-14-16-4-8-18(9-5-16)17-6-2-15(13-27)3-7-17/h12,15-18,21H,1-11,14H2
InChIKeyAEVHJVIQLOGHRL-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.83
Rot. Bonds5

About 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile

4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 91575767) has the molecular formula C24H30F2N2O2 and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID91575767
Molecular FormulaC24H30F2N2O2
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Name4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile
SMILESC=NC1CCc2cc(OCC3CCC(C4CCC(C#N)CC4)CC3)c(F)c(F)c2O1
InChIInChI=1S/C24H30F2N2O2/c1-28-21-11-10-19-12-20(22(25)23(26)24(19)30-21)29-14-16-4-8-18(9-5-16)17-6-2-15(13-27)3-7-17/h12,15-18,21H,1-11,14H2
InChIKeyAEVHJVIQLOGHRL-UHFFFAOYSA-N
XLogP5.83
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile (CID 91575767) is 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile is C=NC1CCc2cc(OCC3CCC(C4CCC(C#N)CC4)CC3)c(F)c(F)c2O1.
What is the InChIKey of 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is AEVHJVIQLOGHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O2/c1-28-21-11-10-19-12-20(22(25)23(26)24(19)30-21)29-14-16-4-8-18(9-5-16)17-6-2-15(13-27)3-7-17/h12,15-18,21H,1-11,14H2.
What are the key properties of 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile?
4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 416.51 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[7,8-difluoro-2-(methylideneamino)-3,4-dihydro-2H-chromen-6-yl]oxymethyl]cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 91575767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).