2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile

C14H9F3N4O — CID 684199

IUPAC2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(N)=C(C#N)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)8-3-1-2-7(4-8)11-9(5-18)12(20)22-13(21)10(11)6-19/h1-4,11H,20-21H2
InChIKeyMVLMCGFZDZUJIW-UHFFFAOYSA-N
MW306.25 g/mol
LogP2.21
Rot. Bonds1

About 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile

2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile (PubChem CID 684199) has the molecular formula C14H9F3N4O and a molecular weight of 306.25 g/mol. Its IUPAC name is 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
PubChem CID684199
Molecular FormulaC14H9F3N4O
Molecular Weight306.25 g/mol
Exact Mass306.07
IUPAC Name2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(N)=C(C#N)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N4O/c15-14(16,17)8-3-1-2-7(4-8)11-9(5-18)12(20)22-13(21)10(11)6-19/h1-4,11H,20-21H2
InChIKeyMVLMCGFZDZUJIW-UHFFFAOYSA-N
XLogP2.21
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 2844714
2-amino-7-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile
CID 3113922
(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 1069916
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 5295204
6-amino-3-propyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946763
ethyl 6-amino-5-cyano-2-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 2839419
(4R)-6-amino-3-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 92848780
2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352
methyl 6-amino-4-[3-[N-carbamoyl-3-(trifluoromethyl)anilino]phenyl]-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 165390457
2-amino-4-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 171662596
(4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile
CID 163006780

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile (CID 684199) is 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile is N#CC1=C(N)OC(N)=C(C#N)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile?
The InChIKey is MVLMCGFZDZUJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O/c15-14(16,17)8-3-1-2-7(4-8)11-9(5-18)12(20)22-13(21)10(11)6-19/h1-4,11H,20-21H2.
What are the key properties of 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile?
2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile has a molecular weight of 306.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 684199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).