2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

C21H20F3NO2 — CID 178119890

IUPAC2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CO)cc(C(F)(F)F)c2CN1c1cccc(CC2CCC2)c1
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)19-10-15(12-26)9-17-18(19)11-25(20(17)27)16-6-2-5-14(8-16)7-13-3-1-4-13/h2,5-6,8-10,13,26H,1,3-4,7,11-12H2
InChIKeyVVBIXQYCFLHHQK-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.70
Rot. Bonds4

About 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119890) has the molecular formula C21H20F3NO2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119890
Molecular FormulaC21H20F3NO2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CO)cc(C(F)(F)F)c2CN1c1cccc(CC2CCC2)c1
InChIInChI=1S/C21H20F3NO2/c22-21(23,24)19-10-15(12-26)9-17-18(19)11-25(20(17)27)16-6-2-5-14(8-16)7-13-3-1-4-13/h2,5-6,8-10,13,26H,1,3-4,7,11-12H2
InChIKeyVVBIXQYCFLHHQK-UHFFFAOYSA-N
XLogP4.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119890) is 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(CO)cc(C(F)(F)F)c2CN1c1cccc(CC2CCC2)c1.
What is the InChIKey of 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is VVBIXQYCFLHHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2/c22-21(23,24)19-10-15(12-26)9-17-18(19)11-25(20(17)27)16-6-2-5-14(8-16)7-13-3-1-4-13/h2,5-6,8-10,13,26H,1,3-4,7,11-12H2.
What are the key properties of 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 375.39 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).