1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone

C18H16ClFO2 — CID 58055260

IUPAC1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone
SMILESO=C(CO)C1CCc2ccc(-c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C18H16ClFO2/c19-16-9-13(5-6-17(16)20)12-3-1-11-2-4-14(18(22)10-21)8-15(11)7-12/h1,3,5-7,9,14,21H,2,4,8,10H2
InChIKeyLLTIUGICDFFHMJ-UHFFFAOYSA-N
MW318.77 g/mol
LogP3.81
Rot. Bonds3

About 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone

1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone (PubChem CID 58055260) has the molecular formula C18H16ClFO2 and a molecular weight of 318.77 g/mol. Its IUPAC name is 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone
PubChem CID58055260
Molecular FormulaC18H16ClFO2
Molecular Weight318.77 g/mol
Exact Mass318.08
IUPAC Name1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone
SMILESO=C(CO)C1CCc2ccc(-c3ccc(F)c(Cl)c3)cc2C1
InChIInChI=1S/C18H16ClFO2/c19-16-9-13(5-6-17(16)20)12-3-1-11-2-4-14(18(22)10-21)8-15(11)7-12/h1,3,5-7,9,14,21H,2,4,8,10H2
InChIKeyLLTIUGICDFFHMJ-UHFFFAOYSA-N
XLogP3.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone (CID 58055260) is 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone is O=C(CO)C1CCc2ccc(-c3ccc(F)c(Cl)c3)cc2C1.
What is the InChIKey of 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone?
The InChIKey is LLTIUGICDFFHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO2/c19-16-9-13(5-6-17(16)20)12-3-1-11-2-4-14(18(22)10-21)8-15(11)7-12/h1,3,5-7,9,14,21H,2,4,8,10H2.
What are the key properties of 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone?
1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone has a molecular weight of 318.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 58055260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).