2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline

C17H19ClFN — CID 138637038

IUPAC2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline
SMILESCc1ccc2nc(Cl)c(CC3CCCCC3)c(F)c2c1
InChIInChI=1S/C17H19ClFN/c1-11-7-8-15-13(9-11)16(19)14(17(18)20-15)10-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyVDELFZZNPWZVFJ-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.46
Rot. Bonds2

About 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline

2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline (PubChem CID 138637038) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline.

Molecular Properties

Compound Name2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline
PubChem CID138637038
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline
SMILESCc1ccc2nc(Cl)c(CC3CCCCC3)c(F)c2c1
InChIInChI=1S/C17H19ClFN/c1-11-7-8-15-13(9-11)16(19)14(17(18)20-15)10-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyVDELFZZNPWZVFJ-UHFFFAOYSA-N
XLogP5.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethylquinoline
CID 13414
2-Phenylquinoline
CID 71545
9-Chloro-1,2,3,4-tetrahydroacridine
CID 21495
9-Chloroacridine
CID 71013
2-Chloro-3-(chloromethyl)quinoline
CID 2063384
7-Chloro-2-methylquinoline
CID 138395
2-Chloroquinoline
CID 11928
(E)-2-Styrylquinoline
CID 5357469
2-Isobutylquinoline
CID 7130
4-Chloro-2-trichloromethylquinoline
CID 618540
7-Chloro-2,4-dimethylquinoline
CID 605770
3-Methylbenzo(f)quinoline
CID 6797

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline?
The IUPAC name of 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline (CID 138637038) is 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline.
What is the SMILES notation for 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline?
The canonical SMILES for 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline is Cc1ccc2nc(Cl)c(CC3CCCCC3)c(F)c2c1.
What is the InChIKey of 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline?
The InChIKey is VDELFZZNPWZVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-11-7-8-15-13(9-11)16(19)14(17(18)20-15)10-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3.
What are the key properties of 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline?
2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline has a molecular weight of 291.80 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(cyclohexylmethyl)-4-fluoro-6-methylquinoline is sourced from PubChem (CID 138637038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).