(7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

C18H21F6NO — CID 143439119

IUPAC(7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCC(OC1CC[C@@H]2CNCC2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6NO/c1-10(26-16-3-2-11-8-25-9-13(11)6-16)12-4-14(17(19,20)21)7-15(5-12)18(22,23)24/h4-5,7,10-11,13,16,25H,2-3,6,8-9H2,1H3/t10?,11-,13?,16?/m1/s1
InChIKeySBTQBXSJZJQWLH-CXGICLJISA-N
MW381.36 g/mol
LogP5.19
Rot. Bonds3

About (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

(7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 143439119) has the molecular formula C18H21F6NO and a molecular weight of 381.36 g/mol. Its IUPAC name is (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name(7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID143439119
Molecular FormulaC18H21F6NO
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name(7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCC(OC1CC[C@@H]2CNCC2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H21F6NO/c1-10(26-16-3-2-11-8-25-9-13(11)6-16)12-4-14(17(19,20)21)7-15(5-12)18(22,23)24/h4-5,7,10-11,13,16,25H,2-3,6,8-9H2,1H3/t10?,11-,13?,16?/m1/s1
InChIKeySBTQBXSJZJQWLH-CXGICLJISA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 143439119) is (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is CC(OC1CC[C@@H]2CNCC2C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is SBTQBXSJZJQWLH-CXGICLJISA-N. The full InChI is InChI=1S/C18H21F6NO/c1-10(26-16-3-2-11-8-25-9-13(11)6-16)12-4-14(17(19,20)21)7-15(5-12)18(22,23)24/h4-5,7,10-11,13,16,25H,2-3,6,8-9H2,1H3/t10?,11-,13?,16?/m1/s1.
What are the key properties of (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
(7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 381.36 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 143439119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).