2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile

C21H13F3N2O — CID 54373934

IUPAC2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3ccccc23)C(c2cccc(C(F)(F)F)c2)C1C#N
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)14-6-3-5-13(10-14)18-16-9-8-12-4-1-2-7-15(12)19(16)27-20(26)17(18)11-25/h1-10,17-18,26H/b26-20-
InChIKeyUVDSCHHGSGBZIQ-QOMWVZHYSA-N
MW366.34 g/mol
LogP5.50
Rot. Bonds1

About 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile

2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile (PubChem CID 54373934) has the molecular formula C21H13F3N2O and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
PubChem CID54373934
Molecular FormulaC21H13F3N2O
Molecular Weight366.34 g/mol
Exact Mass366.10
IUPAC Name2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile
SMILES[H]/N=C1\Oc2c(ccc3ccccc23)C(c2cccc(C(F)(F)F)c2)C1C#N
InChIInChI=1S/C21H13F3N2O/c22-21(23,24)14-6-3-5-13(10-14)18-16-9-8-12-4-1-2-7-15(12)19(16)27-20(26)17(18)11-25/h1-10,17-18,26H/b26-20-
InChIKeyUVDSCHHGSGBZIQ-QOMWVZHYSA-N
XLogP5.50
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-imino-4-[4-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 54469474
7-amino-4-(4-chlorophenyl)-2-imino-3,4-dihydrobenzo[h]chromene-3-carbonitrile
CID 11244960
7-amino-4-(3-chlorophenyl)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90907255
7-(dimethylamino)-2-imino-4-[3-(methylamino)phenyl]-3,4-dihydrochromene-3-carbonitrile
CID 91569110
4-(5-cyano-3-pyridinyl)-2-imino-4,9-dihydro-3H-pyrano[3,2-g]indole-3-carbonitrile
CID 91317473
ethyl 2-imino-4-[2-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carboxylate
CID 54060107
4-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-2-imino-5-oxo-3,4-dihydropyrano[3,2-c]chromene-3-carbonitrile
CID 91898796
4-(4-tert-butylphenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 91130293
2-[2-bromo-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174833805
7-(3-chlorophenyl)-5-imino-2,3,6,7-tetrahydrothieno[3,2-b]pyran-6-carbonitrile
CID 91594197
10-(trifluoromethyl)-12H-benzo[a]xanthen-12-ol
CID 145218568
4-(3-cyano-4-fluorophenyl)-7-(dimethylamino)-2-imino-3,4-dihydrochromene-3-carbonitrile
CID 90828256

Frequently Asked Questions

What is the IUPAC name of 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile (CID 54373934) is 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile is [H]/N=C1\Oc2c(ccc3ccccc23)C(c2cccc(C(F)(F)F)c2)C1C#N.
What is the InChIKey of 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
The InChIKey is UVDSCHHGSGBZIQ-QOMWVZHYSA-N. The full InChI is InChI=1S/C21H13F3N2O/c22-21(23,24)14-6-3-5-13(10-14)18-16-9-8-12-4-1-2-7-15(12)19(16)27-20(26)17(18)11-25/h1-10,17-18,26H/b26-20-.
What are the key properties of 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile?
2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile has a molecular weight of 366.34 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrobenzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 54373934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).