4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

C19H17F2N3O2 — CID 90778323

IUPAC4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cccc(OC(F)F)c2)C1C#N
InChIInChI=1S/C19H17F2N3O2/c1-24(2)12-6-7-14-16(9-12)26-18(23)15(10-22)17(14)11-4-3-5-13(8-11)25-19(20)21/h3-9,15,17,19,23H,1-2H3/b23-18-
InChIKeyMMRRUPCAHHUVGN-NKFKGCMQSA-N
MW357.36 g/mol
LogP4.00
Rot. Bonds4

About 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile

4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 90778323) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID90778323
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC Name4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cccc(OC(F)F)c2)C1C#N
InChIInChI=1S/C19H17F2N3O2/c1-24(2)12-6-7-14-16(9-12)26-18(23)15(10-22)17(14)11-4-3-5-13(8-11)25-19(20)21/h3-9,15,17,19,23H,1-2H3/b23-18-
InChIKeyMMRRUPCAHHUVGN-NKFKGCMQSA-N
XLogP4.00
TPSA69.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 90778323) is 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cccc(OC(F)F)c2)C1C#N.
What is the InChIKey of 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is MMRRUPCAHHUVGN-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-24(2)12-6-7-14-16(9-12)26-18(23)15(10-22)17(14)11-4-3-5-13(8-11)25-19(20)21/h3-9,15,17,19,23H,1-2H3/b23-18-.
What are the key properties of 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile?
4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 357.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)phenyl]-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 90778323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).