1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate

C12H8BrF6NO2 — CID 138619137

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C12H8BrF6NO2/c13-8-2-1-6-4-20(5-7(6)3-8)10(21)22-9(11(14,15)16)12(17,18)19/h1-3,9H,4-5H2
InChIKeyHNGMUSFXUWVIKF-UHFFFAOYSA-N
MW392.09 g/mol
LogP4.39
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619137) has the molecular formula C12H8BrF6NO2 and a molecular weight of 392.09 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619137
Molecular FormulaC12H8BrF6NO2
Molecular Weight392.09 g/mol
Exact Mass390.96
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(Br)cc2C1
InChIInChI=1S/C12H8BrF6NO2/c13-8-2-1-6-4-20(5-7(6)3-8)10(21)22-9(11(14,15)16)12(17,18)19/h1-3,9H,4-5H2
InChIKeyHNGMUSFXUWVIKF-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10662159, Example 17
CID 138619080
US10662159, Example 16
CID 138619155
US10662159, Example 4
CID 138619167
US10662159, Example 18
CID 138619191
US10662159, Example 12
CID 138619211
N-Boc-5-bromoisoindoline
CID 16102683
US10662159, Example 15
CID 138619174
US10662159, Example 5
CID 138619212
tert-butyl 4-bromo-2,3-dihydro-1H-isoindole-2-carboxylate
CID 49853504
5-bromo-N-(3-methoxypropyl)-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 100671081
1-(6-bromospiro[1H-isoindole-3,1'-cyclopropane]-2-yl)-2,2,2-trifluoroethanone
CID 21220347
(5R)-3-(4-bromo-2-fluorobenzyl)-5-methyl-1,3-oxazolidin-2-one
CID 68813832

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate (CID 138619137) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(Br)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is HNGMUSFXUWVIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF6NO2/c13-8-2-1-6-4-20(5-7(6)3-8)10(21)22-9(11(14,15)16)12(17,18)19/h1-3,9H,4-5H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 392.09 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-bromo-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).