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

C19H21ClFNO — CID 118282814

IUPAC2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
SMILESCC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2cccc(F)c2C1
InChIInChI=1S/C19H21ClFNO/c1-19(2,9-8-13-6-7-18(23)16(20)10-13)22-11-14-4-3-5-17(21)15(14)12-22/h3-7,10,23H,8-9,11-12H2,1-2H3
InChIKeyAHZUPQMCJMEEEG-UHFFFAOYSA-N
MW333.83 g/mol
LogP4.91
Rot. Bonds4

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

2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol (PubChem CID 118282814) has the molecular formula C19H21ClFNO and a molecular weight of 333.83 g/mol. Its IUPAC name is 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
PubChem CID118282814
Molecular FormulaC19H21ClFNO
Molecular Weight333.83 g/mol
Exact Mass333.13
IUPAC Name2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol
SMILESCC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2cccc(F)c2C1
InChIInChI=1S/C19H21ClFNO/c1-19(2,9-8-13-6-7-18(23)16(20)10-13)22-11-14-4-3-5-17(21)15(14)12-22/h3-7,10,23H,8-9,11-12H2,1-2H3
InChIKeyAHZUPQMCJMEEEG-UHFFFAOYSA-N
XLogP4.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol?
The IUPAC name of 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol (CID 118282814) is 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol?
The canonical SMILES for 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol is CC(C)(CCc1ccc(O)c(Cl)c1)N1Cc2cccc(F)c2C1.
What is the InChIKey of 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol?
The InChIKey is AHZUPQMCJMEEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO/c1-19(2,9-8-13-6-7-18(23)16(20)10-13)22-11-14-4-3-5-17(21)15(14)12-22/h3-7,10,23H,8-9,11-12H2,1-2H3.
What are the key properties of 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol?
2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol has a molecular weight of 333.83 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]phenol is sourced from PubChem (CID 118282814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).