1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate

C16H15F6NO3 — CID 138619186

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC3CC3)cc2C1
InChIInChI=1S/C16H15F6NO3/c17-15(18,19)13(16(20,21)22)26-14(24)23-6-10-3-4-12(5-11(10)7-23)25-8-9-1-2-9/h3-5,9,13H,1-2,6-8H2
InChIKeyFZMIJLHPURDCMF-UHFFFAOYSA-N
MW383.29 g/mol
LogP4.42
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619186) has the molecular formula C16H15F6NO3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619186
Molecular FormulaC16H15F6NO3
Molecular Weight383.29 g/mol
Exact Mass383.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC3CC3)cc2C1
InChIInChI=1S/C16H15F6NO3/c17-15(18,19)13(16(20,21)22)26-14(24)23-6-10-3-4-12(5-11(10)7-23)25-8-9-1-2-9/h3-5,9,13H,1-2,6-8H2
InChIKeyFZMIJLHPURDCMF-UHFFFAOYSA-N
XLogP4.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate (CID 138619186) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCC3CC3)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FZMIJLHPURDCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO3/c17-15(18,19)13(16(20,21)22)26-14(24)23-6-10-3-4-12(5-11(10)7-23)25-8-9-1-2-9/h3-5,9,13H,1-2,6-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 383.29 g/mol, XLogP of 4.42, 4 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 5-(cyclopropylmethoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).