2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline

C17H12ClF2N — CID 59631490

IUPAC2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline
SMILESCc1c(Cc2ccccc2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C17H12ClF2N/c1-10-14(7-11-5-3-2-4-6-11)21-15-9-12(19)8-13(20)16(15)17(10)18/h2-6,8-9H,7H2,1H3
InChIKeyYIQWUAFVWYHIQC-UHFFFAOYSA-N
MW303.74 g/mol
LogP5.07
Rot. Bonds2

About 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline

2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline (PubChem CID 59631490) has the molecular formula C17H12ClF2N and a molecular weight of 303.74 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline.

Molecular Properties

Compound Name2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline
PubChem CID59631490
Molecular FormulaC17H12ClF2N
Molecular Weight303.74 g/mol
Exact Mass303.06
IUPAC Name2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline
SMILESCc1c(Cc2ccccc2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C17H12ClF2N/c1-10-14(7-11-5-3-2-4-6-11)21-15-9-12(19)8-13(20)16(15)17(10)18/h2-6,8-9H,7H2,1H3
InChIKeyYIQWUAFVWYHIQC-UHFFFAOYSA-N
XLogP5.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.74
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline?
The IUPAC name of 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline (CID 59631490) is 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline.
What is the SMILES notation for 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline?
The canonical SMILES for 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline is Cc1c(Cc2ccccc2)nc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline?
The InChIKey is YIQWUAFVWYHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N/c1-10-14(7-11-5-3-2-4-6-11)21-15-9-12(19)8-13(20)16(15)17(10)18/h2-6,8-9H,7H2,1H3.
What are the key properties of 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline?
2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline has a molecular weight of 303.74 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5,7-difluoro-3-methylquinoline is sourced from PubChem (CID 59631490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).