7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one

C11H9ClF3NO — CID 141369212

IUPAC7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
SMILESC[C@H](N1Cc2cccc(Cl)c2C1=O)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO/c1-6(11(13,14)15)16-5-7-3-2-4-8(12)9(7)10(16)17/h2-4,6H,5H2,1H3/t6-/m0/s1
InChIKeyIEQNQKFYUTXHCK-LURJTMIESA-N
MW263.65 g/mol
LogP3.25
Rot. Bonds1

About 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one

7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one (PubChem CID 141369212) has the molecular formula C11H9ClF3NO and a molecular weight of 263.65 g/mol. Its IUPAC name is 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
PubChem CID141369212
Molecular FormulaC11H9ClF3NO
Molecular Weight263.65 g/mol
Exact Mass263.03
IUPAC Name7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one
SMILESC[C@H](N1Cc2cccc(Cl)c2C1=O)C(F)(F)F
InChIInChI=1S/C11H9ClF3NO/c1-6(11(13,14)15)16-5-7-3-2-4-8(12)9(7)10(16)17/h2-4,6H,5H2,1H3/t6-/m0/s1
InChIKeyIEQNQKFYUTXHCK-LURJTMIESA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one (CID 141369212) is 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one is C[C@H](N1Cc2cccc(Cl)c2C1=O)C(F)(F)F.
What is the InChIKey of 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one?
The InChIKey is IEQNQKFYUTXHCK-LURJTMIESA-N. The full InChI is InChI=1S/C11H9ClF3NO/c1-6(11(13,14)15)16-5-7-3-2-4-8(12)9(7)10(16)17/h2-4,6H,5H2,1H3/t6-/m0/s1.
What are the key properties of 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one?
7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one has a molecular weight of 263.65 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(2S)-1,1,1-trifluoropropan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 141369212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).