4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

C18H15F2N3O — CID 90895856

IUPAC4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cc(F)cc(F)c2)C1C#N
InChIInChI=1S/C18H15F2N3O/c1-23(2)13-3-4-14-16(8-13)24-18(22)15(9-21)17(14)10-5-11(19)7-12(20)6-10/h3-8,15,17,22H,1-2H3/b22-18-
InChIKeyUXEPHRBMMVBQBT-PYCFMQQDSA-N
MW327.33 g/mol
LogP3.67
Rot. Bonds2

About 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 90895856) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID90895856
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cc(F)cc(F)c2)C1C#N
InChIInChI=1S/C18H15F2N3O/c1-23(2)13-3-4-14-16(8-13)24-18(22)15(9-21)17(14)10-5-11(19)7-12(20)6-10/h3-8,15,17,22H,1-2H3/b22-18-
InChIKeyUXEPHRBMMVBQBT-PYCFMQQDSA-N
XLogP3.67
TPSA60.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 90895856) is 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cc(F)cc(F)c2)C1C#N.
What is the InChIKey of 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is UXEPHRBMMVBQBT-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H15F2N3O/c1-23(2)13-3-4-14-16(8-13)24-18(22)15(9-21)17(14)10-5-11(19)7-12(20)6-10/h3-8,15,17,22H,1-2H3/b22-18-.
What are the key properties of 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 327.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 90895856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).