(4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile

C13H9F3N2O — CID 163006780

IUPAC(4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile
SMILESN#CC1=C(N)OC(C(F)(F)F)=C[C@H]1c1ccccc1
InChIInChI=1S/C13H9F3N2O/c14-13(15,16)11-6-9(8-4-2-1-3-5-8)10(7-17)12(18)19-11/h1-6,9H,18H2/t9-/m0/s1
InChIKeyMZSDHARCUMUSPD-VIFPVBQESA-N
MW266.22 g/mol
LogP2.94
Rot. Bonds1

About (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile

(4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile (PubChem CID 163006780) has the molecular formula C13H9F3N2O and a molecular weight of 266.22 g/mol. Its IUPAC name is (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile
PubChem CID163006780
Molecular FormulaC13H9F3N2O
Molecular Weight266.22 g/mol
Exact Mass266.07
IUPAC Name(4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile
SMILESN#CC1=C(N)OC(C(F)(F)F)=C[C@H]1c1ccccc1
InChIInChI=1S/C13H9F3N2O/c14-13(15,16)11-6-9(8-4-2-1-3-5-8)10(7-17)12(18)19-11/h1-6,9H,18H2/t9-/m0/s1
InChIKeyMZSDHARCUMUSPD-VIFPVBQESA-N
XLogP2.94
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 14066090
2,6-diamino-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3,5-dicarbonitrile
CID 684199
2-amino-6-ethyl-4-phenyl-4H-pyran-3,5-dicarbonitrile
CID 600102
2-amino-4,5,6-triphenyl-4H-pyran-3-carbonitrile
CID 12957265
(3aR,4S,7aS)-6-amino-4-phenyl-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40548715
2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 2844714
(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 1069916
(4R,7S)-2-amino-5-oxo-7-phenyl-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1003005
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
2-amino-5,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyran-3-carbonitrile
CID 67684352

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile (CID 163006780) is (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile is N#CC1=C(N)OC(C(F)(F)F)=C[C@H]1c1ccccc1.
What is the InChIKey of (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile?
The InChIKey is MZSDHARCUMUSPD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H9F3N2O/c14-13(15,16)11-6-9(8-4-2-1-3-5-8)10(7-17)12(18)19-11/h1-6,9H,18H2/t9-/m0/s1.
What are the key properties of (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile?
(4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile has a molecular weight of 266.22 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-phenyl-6-(trifluoromethyl)-4H-pyran-3-carbonitrile is sourced from PubChem (CID 163006780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).