1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline

C21H23F2NO — CID 53323992

IUPAC1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2NO/c1-5-25-16-7-9-20-17(11-16)14(2)12-21(3,4)24(20)13-15-6-8-18(22)19(23)10-15/h6-12H,5,13H2,1-4H3
InChIKeySNYHHDUHHKZSAU-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.57
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline

1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline (PubChem CID 53323992) has the molecular formula C21H23F2NO and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline
PubChem CID53323992
Molecular FormulaC21H23F2NO
Molecular Weight343.42 g/mol
Exact Mass343.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline
SMILESCCOc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2NO/c1-5-25-16-7-9-20-17(11-16)14(2)12-21(3,4)24(20)13-15-6-8-18(22)19(23)10-15/h6-12H,5,13H2,1-4H3
InChIKeySNYHHDUHHKZSAU-UHFFFAOYSA-N
XLogP5.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline (CID 53323992) is 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline is CCOc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline?
The InChIKey is SNYHHDUHHKZSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO/c1-5-25-16-7-9-20-17(11-16)14(2)12-21(3,4)24(20)13-15-6-8-18(22)19(23)10-15/h6-12H,5,13H2,1-4H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline?
1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline has a molecular weight of 343.42 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-6-ethoxy-2,2,4-trimethylquinoline is sourced from PubChem (CID 53323992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).