3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline

C16H10BrClFNO — CID 81314347

IUPAC3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline
SMILESFc1cc(Br)cc(OCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C16H10BrClFNO/c17-12-6-13(19)8-14(7-12)21-9-11-5-10-3-1-2-4-15(10)20-16(11)18/h1-8H,9H2
InChIKeyIIZBVTCFKJJXIE-UHFFFAOYSA-N
MW366.62 g/mol
LogP5.37
Rot. Bonds3

About 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline

3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline (PubChem CID 81314347) has the molecular formula C16H10BrClFNO and a molecular weight of 366.62 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline
PubChem CID81314347
Molecular FormulaC16H10BrClFNO
Molecular Weight366.62 g/mol
Exact Mass364.96
IUPAC Name3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline
SMILESFc1cc(Br)cc(OCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C16H10BrClFNO/c17-12-6-13(19)8-14(7-12)21-9-11-5-10-3-1-2-4-15(10)20-16(11)18/h1-8H,9H2
InChIKeyIIZBVTCFKJJXIE-UHFFFAOYSA-N
XLogP5.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-5-fluorophenoxy)methyl]naphthalene
CID 81331619
1-bromo-3-[(2-chloro-3-fluorophenyl)methoxy]-5-fluorobenzene
CID 112652328
2-[(2-chloroquinolin-3-yl)methoxy]aniline
CID 61026521
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
3-[(3-bromophenyl)methoxymethyl]-2-chloroquinoline
CID 82804010
(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate
CID 9458328
1-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 81325621
2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331316
[3-[(3-bromo-5-fluorophenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114175
2-[(3-bromo-5-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 81332303
N-[[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 81314653
(2-chloroquinolin-3-yl)methyl (2R)-2-(4-fluorophenoxy)propanoate
CID 9487283

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline?
The IUPAC name of 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline (CID 81314347) is 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline?
The canonical SMILES for 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline is Fc1cc(Br)cc(OCc2cc3ccccc3nc2Cl)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline?
The InChIKey is IIZBVTCFKJJXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFNO/c17-12-6-13(19)8-14(7-12)21-9-11-5-10-3-1-2-4-15(10)20-16(11)18/h1-8H,9H2.
What are the key properties of 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline?
3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline has a molecular weight of 366.62 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenoxy)methyl]-2-chloroquinoline is sourced from PubChem (CID 81314347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).