(2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol

C17H13F2NO — CID 107512883

IUPAC(2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol
SMILESCc1ccc(C(O)c2nccc3ccccc23)c(F)c1F
InChIInChI=1S/C17H13F2NO/c1-10-6-7-13(15(19)14(10)18)17(21)16-12-5-3-2-4-11(12)8-9-20-16/h2-9,17,21H,1H3
InChIKeyOFTQTQHGBKBAFQ-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.90
Rot. Bonds2

About (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol

(2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol (PubChem CID 107512883) has the molecular formula C17H13F2NO and a molecular weight of 285.29 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol
PubChem CID107512883
Molecular FormulaC17H13F2NO
Molecular Weight285.29 g/mol
Exact Mass285.10
IUPAC Name(2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol
SMILESCc1ccc(C(O)c2nccc3ccccc23)c(F)c1F
InChIInChI=1S/C17H13F2NO/c1-10-6-7-13(15(19)14(10)18)17(21)16-12-5-3-2-4-11(12)8-9-20-16/h2-9,17,21H,1H3
InChIKeyOFTQTQHGBKBAFQ-UHFFFAOYSA-N
XLogP3.90
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol?
The IUPAC name of (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol (CID 107512883) is (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol?
The canonical SMILES for (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol is Cc1ccc(C(O)c2nccc3ccccc23)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol?
The InChIKey is OFTQTQHGBKBAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO/c1-10-6-7-13(15(19)14(10)18)17(21)16-12-5-3-2-4-11(12)8-9-20-16/h2-9,17,21H,1H3.
What are the key properties of (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol?
(2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol has a molecular weight of 285.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl)-isoquinolin-1-ylmethanol is sourced from PubChem (CID 107512883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).