2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline

C17H13ClFN — CID 88992498

IUPAC2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline
SMILESCc1cc2c(F)cccc2nc1-c1ccc(CCl)cc1
InChIInChI=1S/C17H13ClFN/c1-11-9-14-15(19)3-2-4-16(14)20-17(11)13-7-5-12(10-18)6-8-13/h2-9H,10H2,1H3
InChIKeySXMWEWVRHJVEGM-UHFFFAOYSA-N
MW285.75 g/mol
LogP5.09
Rot. Bonds2

About 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline

2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline (PubChem CID 88992498) has the molecular formula C17H13ClFN and a molecular weight of 285.75 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline
PubChem CID88992498
Molecular FormulaC17H13ClFN
Molecular Weight285.75 g/mol
Exact Mass285.07
IUPAC Name2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline
SMILESCc1cc2c(F)cccc2nc1-c1ccc(CCl)cc1
InChIInChI=1S/C17H13ClFN/c1-11-9-14-15(19)3-2-4-16(14)20-17(11)13-7-5-12(10-18)6-8-13/h2-9H,10H2,1H3
InChIKeySXMWEWVRHJVEGM-UHFFFAOYSA-N
XLogP5.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.75
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline?
The IUPAC name of 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline (CID 88992498) is 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline.
What is the SMILES notation for 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline?
The canonical SMILES for 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline is Cc1cc2c(F)cccc2nc1-c1ccc(CCl)cc1.
What is the InChIKey of 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline?
The InChIKey is SXMWEWVRHJVEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN/c1-11-9-14-15(19)3-2-4-16(14)20-17(11)13-7-5-12(10-18)6-8-13/h2-9H,10H2,1H3.
What are the key properties of 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline?
2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline has a molecular weight of 285.75 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenyl]-5-fluoro-3-methylquinoline is sourced from PubChem (CID 88992498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).