6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one

C16H12BrClFNO — CID 107955914

IUPAC6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Cl)c3ccc(F)c(Br)c3)ccc2N1
InChIInChI=1S/C16H12BrClFNO/c17-12-8-11(1-4-13(12)19)16(18)10-2-5-14-9(7-10)3-6-15(21)20-14/h1-2,4-5,7-8,16H,3,6H2,(H,20,21)
InChIKeyWFHXOXOPQXNVQI-UHFFFAOYSA-N
MW368.63 g/mol
LogP4.80
Rot. Bonds2

About 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one

6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 107955914) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID107955914
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Cl)c3ccc(F)c(Br)c3)ccc2N1
InChIInChI=1S/C16H12BrClFNO/c17-12-8-11(1-4-13(12)19)16(18)10-2-5-14-9(7-10)3-6-15(21)20-14/h1-2,4-5,7-8,16H,3,6H2,(H,20,21)
InChIKeyWFHXOXOPQXNVQI-UHFFFAOYSA-N
XLogP4.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107991468
6-[chloro-(3-fluorophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61083566
6-[(2-bromophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 61086600
6-[chloro-(2,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 114374918
6-[(2-bromo-3-methylphenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107983452
5-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 63210169
6-bromo-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457689
5-[(5-bromo-2-fluorophenyl)-chloromethyl]-1,3-dihydroindol-2-one
CID 61084977
7-[(5-bromothiophen-3-yl)-chloromethyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107964552
6-[bromo-(3,5-dibromophenyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107980890
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
7-[chloro(phenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61086259

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one (CID 107955914) is 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(Cl)c3ccc(F)c(Br)c3)ccc2N1.
What is the InChIKey of 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WFHXOXOPQXNVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c17-12-8-11(1-4-13(12)19)16(18)10-2-5-14-9(7-10)3-6-15(21)20-14/h1-2,4-5,7-8,16H,3,6H2,(H,20,21).
What are the key properties of 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one?
6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 368.63 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-fluorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 107955914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).