1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate

C13H11F6NO3 — CID 138619078

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cccc2c1CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C13H11F6NO3/c1-22-9-4-2-3-7-5-20(6-8(7)9)11(21)23-10(12(14,15)16)13(17,18)19/h2-4,10H,5-6H2,1H3
InChIKeyFCWGFMFJJJCIOV-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.64
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619078) has the molecular formula C13H11F6NO3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619078
Molecular FormulaC13H11F6NO3
Molecular Weight343.22 g/mol
Exact Mass343.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cccc2c1CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C13H11F6NO3/c1-22-9-4-2-3-7-5-20(6-8(7)9)11(21)23-10(12(14,15)16)13(17,18)19/h2-4,10H,5-6H2,1H3
InChIKeyFCWGFMFJJJCIOV-UHFFFAOYSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
1,1,1,3,3,3-hexafluoropropan-2-yl 8-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138619167
3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 23091965
ethene;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143812546
(3,3-dimethylazetidin-2-yl)-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone
CID 138031514
4-methoxy-1,3-dihydroisoindol-2-amine
CID 125426011
1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate
CID 135376922
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 138619132
N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide
CID 132971702
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzhydrylidenepiperidine-1-carboxylate
CID 118098575
N-[cyclopropyl(pyridin-3-yl)methyl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide
CID 146137683
5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid
CID 146136798

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 138619078) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate is COc1cccc2c1CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FCWGFMFJJJCIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO3/c1-22-9-4-2-3-7-5-20(6-8(7)9)11(21)23-10(12(14,15)16)13(17,18)19/h2-4,10H,5-6H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).