(3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C11H15F4NO — CID 135019764

IUPAC(3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C(=O)[C@@H]2CCCC[C@@H]2C1C(F)(F)C(F)F
InChIInChI=1S/C11H15F4NO/c1-16-8(11(14,15)10(12)13)6-4-2-3-5-7(6)9(16)17/h6-8,10H,2-5H2,1H3/t6-,7+,8?/m0/s1
InChIKeyDLEWPEJXGYSKSW-KJFJCRTCSA-N
MW253.24 g/mol
LogP2.53
Rot. Bonds2

About (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 135019764) has the molecular formula C11H15F4NO and a molecular weight of 253.24 g/mol. Its IUPAC name is (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID135019764
Molecular FormulaC11H15F4NO
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name(3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1C(=O)[C@@H]2CCCC[C@@H]2C1C(F)(F)C(F)F
InChIInChI=1S/C11H15F4NO/c1-16-8(11(14,15)10(12)13)6-4-2-3-5-7(6)9(16)17/h6-8,10H,2-5H2,1H3/t6-,7+,8?/m0/s1
InChIKeyDLEWPEJXGYSKSW-KJFJCRTCSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 135019764) is (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CN1C(=O)[C@@H]2CCCC[C@@H]2C1C(F)(F)C(F)F.
What is the InChIKey of (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is DLEWPEJXGYSKSW-KJFJCRTCSA-N. The full InChI is InChI=1S/C11H15F4NO/c1-16-8(11(14,15)10(12)13)6-4-2-3-5-7(6)9(16)17/h6-8,10H,2-5H2,1H3/t6-,7+,8?/m0/s1.
What are the key properties of (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 253.24 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 135019764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).