6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile

C13H7F4NO2 — CID 101421663

IUPAC6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile
SMILESCc1ccc2oc(C(F)(F)C(F)F)c(C#N)c(=O)c2c1
InChIInChI=1S/C13H7F4NO2/c1-6-2-3-9-7(4-6)10(19)8(5-18)11(20-9)13(16,17)12(14)15/h2-4,12H,1H3
InChIKeyKBRUJQROLXYTRG-UHFFFAOYSA-N
MW285.20 g/mol
LogP3.33
Rot. Bonds2

About 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile

6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile (PubChem CID 101421663) has the molecular formula C13H7F4NO2 and a molecular weight of 285.20 g/mol. Its IUPAC name is 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile
PubChem CID101421663
Molecular FormulaC13H7F4NO2
Molecular Weight285.20 g/mol
Exact Mass285.04
IUPAC Name6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile
SMILESCc1ccc2oc(C(F)(F)C(F)F)c(C#N)c(=O)c2c1
InChIInChI=1S/C13H7F4NO2/c1-6-2-3-9-7(4-6)10(19)8(5-18)11(20-9)13(16,17)12(14)15/h2-4,12H,1H3
InChIKeyKBRUJQROLXYTRG-UHFFFAOYSA-N
XLogP3.33
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-oxochromene-4-carbonitrile
CID 12820495
8-methyldibenzofuran-2-carbonitrile
CID 118232593
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
1-[(E)-(2-amino-6-methyl-4-oxochromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 177416539
2-bromo-7-methylxanthen-9-one;ethane
CID 143958066
3-hydroxy-5-methyl-1-benzofuran-2-carbonitrile
CID 13282141
5-methyl-1-benzofuran-3-carbonitrile
CID 82651994
sodium 3-cyano-7-methyl-2-oxochromen-4-olate
CID 90675185
2-methyl-7-phenylxanthen-9-one
CID 123326805
6-methyl-2-propan-2-ylchromen-4-one
CID 170985483
5-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-hydroxy-4-methyl-2-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19115848
3-(ethylamino)-6-methyl-4-(trifluoromethyl)chromen-2-one
CID 141140609

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile?
The IUPAC name of 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile (CID 101421663) is 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile?
The canonical SMILES for 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile is Cc1ccc2oc(C(F)(F)C(F)F)c(C#N)c(=O)c2c1.
What is the InChIKey of 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile?
The InChIKey is KBRUJQROLXYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO2/c1-6-2-3-9-7(4-6)10(19)8(5-18)11(20-9)13(16,17)12(14)15/h2-4,12H,1H3.
What are the key properties of 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile?
6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile has a molecular weight of 285.20 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-2-(1,1,2,2-tetrafluoroethyl)chromene-3-carbonitrile is sourced from PubChem (CID 101421663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).