(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one

C16H9F6NO2 — CID 132539406

IUPAC(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9F6NO2/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13(24)11-3-1-2-4-12(11)14(23)25/h1-7,13,24H/t13-/m1/s1
InChIKeyWZLSAIYASJOGCV-CYBMUJFWSA-N
MW361.24 g/mol
LogP4.38
Rot. Bonds1

About (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one

(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 132539406) has the molecular formula C16H9F6NO2 and a molecular weight of 361.24 g/mol. Its IUPAC name is (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID132539406
Molecular FormulaC16H9F6NO2
Molecular Weight361.24 g/mol
Exact Mass361.05
IUPAC Name(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H9F6NO2/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13(24)11-3-1-2-4-12(11)14(23)25/h1-7,13,24H/t13-/m1/s1
InChIKeyWZLSAIYASJOGCV-CYBMUJFWSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one (CID 132539406) is (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2[C@@H](O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is WZLSAIYASJOGCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H9F6NO2/c17-15(18,19)8-5-9(16(20,21)22)7-10(6-8)23-13(24)11-3-1-2-4-12(11)14(23)25/h1-7,13,24H/t13-/m1/s1.
What are the key properties of (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one?
(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 361.24 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 132539406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).