4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol

C19H22FNO — CID 170659388

IUPAC4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
SMILESCC(C)(CCc1ccc(O)cc1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C19H22FNO/c1-19(2,10-9-14-3-7-18(22)8-4-14)21-12-15-5-6-17(20)11-16(15)13-21/h3-8,11,22H,9-10,12-13H2,1-2H3
InChIKeyXDEHWDHWHGFYRF-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.26
Rot. Bonds4

About 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol

4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol (PubChem CID 170659388) has the molecular formula C19H22FNO and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol.

Molecular Properties

Compound Name4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
PubChem CID170659388
Molecular FormulaC19H22FNO
Molecular Weight299.39 g/mol
Exact Mass299.17
IUPAC Name4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
SMILESCC(C)(CCc1ccc(O)cc1)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C19H22FNO/c1-19(2,10-9-14-3-7-18(22)8-4-14)21-12-15-5-6-17(20)11-16(15)13-21/h3-8,11,22H,9-10,12-13H2,1-2H3
InChIKeyXDEHWDHWHGFYRF-UHFFFAOYSA-N
XLogP4.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol?
The IUPAC name of 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol (CID 170659388) is 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol.
What is the SMILES notation for 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol?
The canonical SMILES for 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol is CC(C)(CCc1ccc(O)cc1)N1Cc2ccc(F)cc2C1.
What is the InChIKey of 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol?
The InChIKey is XDEHWDHWHGFYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO/c1-19(2,10-9-14-3-7-18(22)8-4-14)21-12-15-5-6-17(20)11-16(15)13-21/h3-8,11,22H,9-10,12-13H2,1-2H3.
What are the key properties of 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol?
4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol has a molecular weight of 299.39 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol is sourced from PubChem (CID 170659388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).