(3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone

C16H13BrFNO — CID 82808763

IUPAC(3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
SMILESO=C(c1ccc(F)c(Br)c1)C1CCCc2cccnc21
InChIInChI=1S/C16H13BrFNO/c17-13-9-11(6-7-14(13)18)16(20)12-5-1-3-10-4-2-8-19-15(10)12/h2,4,6-9,12H,1,3,5H2
InChIKeyDKBSSIBEWAIATB-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.29
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone

(3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone (PubChem CID 82808763) has the molecular formula C16H13BrFNO and a molecular weight of 334.19 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
PubChem CID82808763
Molecular FormulaC16H13BrFNO
Molecular Weight334.19 g/mol
Exact Mass333.02
IUPAC Name(3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
SMILESO=C(c1ccc(F)c(Br)c1)C1CCCc2cccnc21
InChIInChI=1S/C16H13BrFNO/c17-13-9-11(6-7-14(13)18)16(20)12-5-1-3-10-4-2-8-19-15(10)12/h2,4,6-9,12H,1,3,5H2
InChIKeyDKBSSIBEWAIATB-UHFFFAOYSA-N
XLogP4.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone (CID 82808763) is (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone is O=C(c1ccc(F)c(Br)c1)C1CCCc2cccnc21.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone?
The InChIKey is DKBSSIBEWAIATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO/c17-13-9-11(6-7-14(13)18)16(20)12-5-1-3-10-4-2-8-19-15(10)12/h2,4,6-9,12H,1,3,5H2.
What are the key properties of (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone?
(3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone has a molecular weight of 334.19 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone is sourced from PubChem (CID 82808763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).