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

C18H16FN3O — CID 91185877

IUPAC7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccccc2F)C1C#N
InChIInChI=1S/C18H16FN3O/c1-22(2)11-7-8-13-16(9-11)23-18(21)14(10-20)17(13)12-5-3-4-6-15(12)19/h3-9,14,17,21H,1-2H3/b21-18-
InChIKeyXYNIOHQZTXQIRR-UZYVYHOESA-N
MW309.34 g/mol
LogP3.53
Rot. Bonds2

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

7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 91185877) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID91185877
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccccc2F)C1C#N
InChIInChI=1S/C18H16FN3O/c1-22(2)11-7-8-13-16(9-11)23-18(21)14(10-20)17(13)12-5-3-4-6-15(12)19/h3-9,14,17,21H,1-2H3/b21-18-
InChIKeyXYNIOHQZTXQIRR-UZYVYHOESA-N
XLogP3.53
TPSA60.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.53
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 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 91185877) is 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccccc2F)C1C#N.
What is the InChIKey of 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is XYNIOHQZTXQIRR-UZYVYHOESA-N. The full InChI is InChI=1S/C18H16FN3O/c1-22(2)11-7-8-13-16(9-11)23-18(21)14(10-20)17(13)12-5-3-4-6-15(12)19/h3-9,14,17,21H,1-2H3/b21-18-.
What are the key properties of 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile?
7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 309.34 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-(2-fluorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 91185877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).