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

C15H14F7NO3 — CID 138619203

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCCF)cc2C1
InChIInChI=1S/C15H14F7NO3/c16-4-1-5-25-11-3-2-9-7-23(8-10(9)6-11)13(24)26-12(14(17,18)19)15(20,21)22/h2-3,6,12H,1,4-5,7-8H2
InChIKeyCYWRZXSZAXTBMQ-UHFFFAOYSA-N
MW389.27 g/mol
LogP4.37
Rot. Bonds5

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

1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619203) has the molecular formula C15H14F7NO3 and a molecular weight of 389.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619203
Molecular FormulaC15H14F7NO3
Molecular Weight389.27 g/mol
Exact Mass389.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCCF)cc2C1
InChIInChI=1S/C15H14F7NO3/c16-4-1-5-25-11-3-2-9-7-23(8-10(9)6-11)13(24)26-12(14(17,18)19)15(20,21)22/h2-3,6,12H,1,4-5,7-8H2
InChIKeyCYWRZXSZAXTBMQ-UHFFFAOYSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate (CID 138619203) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(OCCCF)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is CYWRZXSZAXTBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F7NO3/c16-4-1-5-25-11-3-2-9-7-23(8-10(9)6-11)13(24)26-12(14(17,18)19)15(20,21)22/h2-3,6,12H,1,4-5,7-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 389.27 g/mol, XLogP of 4.37, 5 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-(3-fluoropropoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).