3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol

C17H19BrFNO — CID 70060867

IUPAC3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol
SMILESOC(CCN1CC2=CC=CCC2C1)c1ccc(Br)cc1F
InChIInChI=1S/C17H19BrFNO/c18-14-5-6-15(16(19)9-14)17(21)7-8-20-10-12-3-1-2-4-13(12)11-20/h1-3,5-6,9,13,17,21H,4,7-8,10-11H2
InChIKeyORFJBPHYBRBLMO-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.83
Rot. Bonds4

About 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol

3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol (PubChem CID 70060867) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol
PubChem CID70060867
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol
SMILESOC(CCN1CC2=CC=CCC2C1)c1ccc(Br)cc1F
InChIInChI=1S/C17H19BrFNO/c18-14-5-6-15(16(19)9-14)17(21)7-8-20-10-12-3-1-2-4-13(12)11-20/h1-3,5-6,9,13,17,21H,4,7-8,10-11H2
InChIKeyORFJBPHYBRBLMO-UHFFFAOYSA-N
XLogP3.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol?
The IUPAC name of 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol (CID 70060867) is 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol.
What is the SMILES notation for 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol?
The canonical SMILES for 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol is OC(CCN1CC2=CC=CCC2C1)c1ccc(Br)cc1F.
What is the InChIKey of 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol?
The InChIKey is ORFJBPHYBRBLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c18-14-5-6-15(16(19)9-14)17(21)7-8-20-10-12-3-1-2-4-13(12)11-20/h1-3,5-6,9,13,17,21H,4,7-8,10-11H2.
What are the key properties of 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol?
3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol has a molecular weight of 352.25 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3a,4-tetrahydroisoindol-2-yl)-1-(4-bromo-2-fluorophenyl)propan-1-ol is sourced from PubChem (CID 70060867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).