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

C19H16F3N3OS — CID 91390731

IUPAC7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cccc(SC(F)(F)F)c2)C1C#N
InChIInChI=1S/C19H16F3N3OS/c1-25(2)12-6-7-14-16(9-12)26-18(24)15(10-23)17(14)11-4-3-5-13(8-11)27-19(20,21)22/h3-9,15,17,24H,1-2H3/b24-18-
InChIKeyZWFJNNRJHUGXGI-MOHJPFBDSA-N
MW391.42 g/mol
LogP5.01
Rot. Bonds3

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

7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile (PubChem CID 91390731) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile
PubChem CID91390731
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cccc(SC(F)(F)F)c2)C1C#N
InChIInChI=1S/C19H16F3N3OS/c1-25(2)12-6-7-14-16(9-12)26-18(24)15(10-23)17(14)11-4-3-5-13(8-11)27-19(20,21)22/h3-9,15,17,24H,1-2H3/b24-18-
InChIKeyZWFJNNRJHUGXGI-MOHJPFBDSA-N
XLogP5.01
TPSA60.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.01
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 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile (CID 91390731) is 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2cccc(SC(F)(F)F)c2)C1C#N.
What is the InChIKey of 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is ZWFJNNRJHUGXGI-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-25(2)12-6-7-14-16(9-12)26-18(24)15(10-23)17(14)11-4-3-5-13(8-11)27-19(20,21)22/h3-9,15,17,24H,1-2H3/b24-18-.
What are the key properties of 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile?
7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 391.42 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-imino-4-[3-(trifluoromethylsulfanyl)phenyl]-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 91390731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).