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

C18H13F6NO2 — CID 138619196

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C18H13F6NO2/c19-17(20,21)15(18(22,23)24)27-16(26)25-9-13-7-6-12(8-14(13)10-25)11-4-2-1-3-5-11/h1-8,15H,9-10H2
InChIKeyCEIXXPVHWOLVPN-UHFFFAOYSA-N
MW389.30 g/mol
LogP5.30
Rot. Bonds2

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

1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 138619196) has the molecular formula C18H13F6NO2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID138619196
Molecular FormulaC18H13F6NO2
Molecular Weight389.30 g/mol
Exact Mass389.09
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C18H13F6NO2/c19-17(20,21)15(18(22,23)24)27-16(26)25-9-13-7-6-12(8-14(13)10-25)11-4-2-1-3-5-11/h1-8,15H,9-10H2
InChIKeyCEIXXPVHWOLVPN-UHFFFAOYSA-N
XLogP5.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.30
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-3-((4''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 25173697
(R)-3-(biphenyl-4-ylmethyl)-5-methyloxazolidin-2-one
CID 25173776
(R)-3-((2''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591713
(R)-3-((3''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
CID 44591714
(5R)-3-[[4-(2,4-difluorophenyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591773
US10030020, Example 177
CID 132114742
US10030020, Example 180
CID 132114833
US10781211, Example 265
CID 132131813
US10662159, Example 28
CID 138619070
US10781211, Example 238
CID 155921906
US10781211, Example 262
CID 155921909
(5R)-3-[[4-[2-[(dimethylamino)methyl]phenyl]phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591813

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate (CID 138619196) is 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1Cc2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is CEIXXPVHWOLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO2/c19-17(20,21)15(18(22,23)24)27-16(26)25-9-13-7-6-12(8-14(13)10-25)11-4-2-1-3-5-11/h1-8,15H,9-10H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 5-phenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 389.30 g/mol, XLogP of 5.30, 2 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-phenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 138619196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).