4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H16BrF3N2O3 — CID 90928833

IUPAC4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC[C@](CCBr)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H16BrF3N2O3/c1-17-4-5-18(28-17,6-7-20)14-13(17)15(26)25(16(14)27)11-3-2-10(9-24)12(8-11)19(21,22)23/h2-3,8,26-27H,4-7H2,1H3/t17-,18-/m1/s1
InChIKeyBZUYCFLATZVPLP-QZTJIDSGSA-N
MW457.25 g/mol
LogP4.80
Rot. Bonds3

About 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90928833) has the molecular formula C19H16BrF3N2O3 and a molecular weight of 457.25 g/mol. Its IUPAC name is 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90928833
Molecular FormulaC19H16BrF3N2O3
Molecular Weight457.25 g/mol
Exact Mass456.03
IUPAC Name4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC[C@](CCBr)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H16BrF3N2O3/c1-17-4-5-18(28-17,6-7-20)14-13(17)15(26)25(16(14)27)11-3-2-10(9-24)12(8-11)19(21,22)23/h2-3,8,26-27H,4-7H2,1H3/t17-,18-/m1/s1
InChIKeyBZUYCFLATZVPLP-QZTJIDSGSA-N
XLogP4.80
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
CID 91249551
N-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl]benzenesulfonamide
CID 91357485
N-[4-[2-[(4S,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]phenyl]acetamide
CID 91110471
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
4-(3,5-dihydroxy-1,7-dimethyl-9-oxido-9-propan-2-yl-11-oxa-4-aza-9-azoniatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
CID 91508150
2-(trifluoromethyl)-4-[(5S)-1,3,5-trihydroxy-7-(2-hydroxyethyl)-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91245008
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
4-[(5S)-7-ethyl-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90975698
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91202925
4-[(1S,7R)-3,5-dihydroxy-9-(6-hydroxyhexyl)-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 90934918

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90928833) is 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CC[C@](CCBr)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BZUYCFLATZVPLP-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H16BrF3N2O3/c1-17-4-5-18(28-17,6-7-20)14-13(17)15(26)25(16(14)27)11-3-2-10(9-24)12(8-11)19(21,22)23/h2-3,8,26-27H,4-7H2,1H3/t17-,18-/m1/s1.
What are the key properties of 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 457.25 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90928833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).