1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone

C18H16BrFO — CID 114964226

IUPAC1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
SMILESO=C(CC1CCCc2ccccc21)c1cc(F)ccc1Br
InChIInChI=1S/C18H16BrFO/c19-17-9-8-14(20)11-16(17)18(21)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-9,11,13H,3,5-6,10H2
InChIKeySMJLRNSMRBKDNV-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.28
Rot. Bonds3

About 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone

1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone (PubChem CID 114964226) has the molecular formula C18H16BrFO and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
PubChem CID114964226
Molecular FormulaC18H16BrFO
Molecular Weight347.23 g/mol
Exact Mass346.04
IUPAC Name1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
SMILESO=C(CC1CCCc2ccccc21)c1cc(F)ccc1Br
InChIInChI=1S/C18H16BrFO/c19-17-9-8-14(20)11-16(17)18(21)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-9,11,13H,3,5-6,10H2
InChIKeySMJLRNSMRBKDNV-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone (CID 114964226) is 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone is O=C(CC1CCCc2ccccc21)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone?
The InChIKey is SMJLRNSMRBKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO/c19-17-9-8-14(20)11-16(17)18(21)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-9,11,13H,3,5-6,10H2.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone?
1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone has a molecular weight of 347.23 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone is sourced from PubChem (CID 114964226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).