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

C19H15F4N3O — CID 90952901

IUPAC7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(C(F)(F)F)c(F)c2)C1C#N
InChIInChI=1S/C19H15F4N3O/c1-26(2)11-4-5-12-16(8-11)27-18(25)13(9-24)17(12)10-3-6-14(15(20)7-10)19(21,22)23/h3-8,13,17,25H,1-2H3/b25-18-
InChIKeyLAPMMNFMJYAFAB-BWAHOGKJSA-N
MW377.34 g/mol
LogP4.55
Rot. Bonds2

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

7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile (PubChem CID 90952901) has the molecular formula C19H15F4N3O and a molecular weight of 377.34 g/mol. Its IUPAC name is 7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile
PubChem CID90952901
Molecular FormulaC19H15F4N3O
Molecular Weight377.34 g/mol
Exact Mass377.12
IUPAC Name7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(C(F)(F)F)c(F)c2)C1C#N
InChIInChI=1S/C19H15F4N3O/c1-26(2)11-4-5-12-16(8-11)27-18(25)13(9-24)17(12)10-3-6-14(15(20)7-10)19(21,22)23/h3-8,13,17,25H,1-2H3/b25-18-
InChIKeyLAPMMNFMJYAFAB-BWAHOGKJSA-N
XLogP4.55
TPSA60.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 54.55
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-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile (CID 90952901) is 7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(N(C)C)ccc2C(c2ccc(C(F)(F)F)c(F)c2)C1C#N.
What is the InChIKey of 7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is LAPMMNFMJYAFAB-BWAHOGKJSA-N. The full InChI is InChI=1S/C19H15F4N3O/c1-26(2)11-4-5-12-16(8-11)27-18(25)13(9-24)17(12)10-3-6-14(15(20)7-10)19(21,22)23/h3-8,13,17,25H,1-2H3/b25-18-.
What are the key properties of 7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile?
7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 377.34 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-imino-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 90952901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).