1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol

C17H16ClFO2 — CID 64712446

IUPAC1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
SMILESOC(CC1OCCc2ccccc21)c1cccc(Cl)c1F
InChIInChI=1S/C17H16ClFO2/c18-14-7-3-6-13(17(14)19)15(20)10-16-12-5-2-1-4-11(12)8-9-21-16/h1-7,15-16,20H,8-10H2
InChIKeyGLKNLAFMGPZDOI-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.22
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol

1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol (PubChem CID 64712446) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
PubChem CID64712446
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
SMILESOC(CC1OCCc2ccccc21)c1cccc(Cl)c1F
InChIInChI=1S/C17H16ClFO2/c18-14-7-3-6-13(17(14)19)15(20)10-16-12-5-2-1-4-11(12)8-9-21-16/h1-7,15-16,20H,8-10H2
InChIKeyGLKNLAFMGPZDOI-UHFFFAOYSA-N
XLogP4.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol (CID 64712446) is 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol is OC(CC1OCCc2ccccc21)c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol?
The InChIKey is GLKNLAFMGPZDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c18-14-7-3-6-13(17(14)19)15(20)10-16-12-5-2-1-4-11(12)8-9-21-16/h1-7,15-16,20H,8-10H2.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol?
1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol has a molecular weight of 306.76 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol is sourced from PubChem (CID 64712446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).