2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile

C18H15F3N2O2 — CID 2839202

IUPAC2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O2/c1-9-6-13(24)16-14(7-9)25-17(23)12(8-22)15(16)10-2-4-11(5-3-10)18(19,20)21/h2-5,9,15H,6-7,23H2,1H3
InChIKeyLHICLUBEEPMXGR-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.77
Rot. Bonds1

About 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2839202) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2839202
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O2/c1-9-6-13(24)16-14(7-9)25-17(23)12(8-22)15(16)10-2-4-11(5-3-10)18(19,20)21/h2-5,9,15H,6-7,23H2,1H3
InChIKeyLHICLUBEEPMXGR-UHFFFAOYSA-N
XLogP3.77
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,7S)-2-amino-4-[4-(dimethylamino)phenyl]-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 766266
(4R,7S)-2-amino-4-(3-bromo-4-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068230
2-amino-4-(furan-3-yl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839155
(4R,7R)-2-amino-4-(3-fluorophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765331
2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839204
(4R,7S)-2-amino-7-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 765477
(4S,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533869
(4R,7S)-2-amino-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 42533868
2-amino-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839016
2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352
(4R,7R)-2-amino-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 975050
(4R,7R)-2-amino-4-(4-methoxyphenyl)-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1212403

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2839202) is 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is CC1CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is LHICLUBEEPMXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-9-6-13(24)16-14(7-9)25-17(23)12(8-22)15(16)10-2-4-11(5-3-10)18(19,20)21/h2-5,9,15H,6-7,23H2,1H3.
What are the key properties of 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 348.32 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2839202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).