2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline

C18H14F3NO — CID 159868000

IUPAC2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline
SMILESCCc1ccc2ccc(OCc3cc(F)c(F)c(F)c3)cc2n1
InChIInChI=1S/C18H14F3NO/c1-2-13-5-3-12-4-6-14(9-17(12)22-13)23-10-11-7-15(19)18(21)16(20)8-11/h3-9H,2,10H2,1H3
InChIKeyNRZADEMPUROEFI-UHFFFAOYSA-N
MW317.31 g/mol
LogP4.79
Rot. Bonds4

About 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline

2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline (PubChem CID 159868000) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline.

Molecular Properties

Compound Name2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline
PubChem CID159868000
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline
SMILESCCc1ccc2ccc(OCc3cc(F)c(F)c(F)c3)cc2n1
InChIInChI=1S/C18H14F3NO/c1-2-13-5-3-12-4-6-14(9-17(12)22-13)23-10-11-7-15(19)18(21)16(20)8-11/h3-9H,2,10H2,1H3
InChIKeyNRZADEMPUROEFI-UHFFFAOYSA-N
XLogP4.79
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline?
The IUPAC name of 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline (CID 159868000) is 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline.
What is the SMILES notation for 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline?
The canonical SMILES for 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline is CCc1ccc2ccc(OCc3cc(F)c(F)c(F)c3)cc2n1.
What is the InChIKey of 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline?
The InChIKey is NRZADEMPUROEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c1-2-13-5-3-12-4-6-14(9-17(12)22-13)23-10-11-7-15(19)18(21)16(20)8-11/h3-9H,2,10H2,1H3.
What are the key properties of 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline?
2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline has a molecular weight of 317.31 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[(3,4,5-trifluorophenyl)methoxy]quinoline is sourced from PubChem (CID 159868000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).