2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile

C19H14F3N3O4 — CID 90731091

IUPAC2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile
SMILES[C-]#[N+][C@]1(O)CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H14F3N3O4/c1-16-8-18(28,24-3)17(2,29-16)13-12(16)14(26)25(15(13)27)10-5-4-9(7-23)11(6-10)19(20,21)22/h4-6,26-28H,8H2,1-2H3/t16?,17?,18-/m0/s1
InChIKeyDLNNRDHWTMTXAL-ABHNRTSZSA-N
MW405.33 g/mol
LogP3.25
Rot. Bonds1

About 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile

2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile (PubChem CID 90731091) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile
PubChem CID90731091
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC Name2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile
SMILES[C-]#[N+][C@]1(O)CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H14F3N3O4/c1-16-8-18(28,24-3)17(2,29-16)13-12(16)14(26)25(15(13)27)10-5-4-9(7-23)11(6-10)19(20,21)22/h4-6,26-28H,8H2,1-2H3/t16?,17?,18-/m0/s1
InChIKeyDLNNRDHWTMTXAL-ABHNRTSZSA-N
XLogP3.25
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile?
The IUPAC name of 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile (CID 90731091) is 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile.
What is the SMILES notation for 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile?
The canonical SMILES for 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile is [C-]#[N+][C@]1(O)CC2(C)OC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile?
The InChIKey is DLNNRDHWTMTXAL-ABHNRTSZSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c1-16-8-18(28,24-3)17(2,29-16)13-12(16)14(26)25(15(13)27)10-5-4-9(7-23)11(6-10)19(20,21)22/h4-6,26-28H,8H2,1-2H3/t16?,17?,18-/m0/s1.
What are the key properties of 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile?
2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile has a molecular weight of 405.33 g/mol, XLogP of 3.25, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile is sourced from PubChem (CID 90731091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).