2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate

C20H23F2NO3 — CID 167872200

IUPAC2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate
SMILESCC1(C)CCC(F)(F)CC1C(=O)OCCOc1ccnc2ccccc12
InChIInChI=1S/C20H23F2NO3/c1-19(2)8-9-20(21,22)13-15(19)18(24)26-12-11-25-17-7-10-23-16-6-4-3-5-14(16)17/h3-7,10,15H,8-9,11-13H2,1-2H3
InChIKeyHZPHIIQNTJKTDL-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.62
Rot. Bonds5

About 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate

2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 167872200) has the molecular formula C20H23F2NO3 and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate
PubChem CID167872200
Molecular FormulaC20H23F2NO3
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate
SMILESCC1(C)CCC(F)(F)CC1C(=O)OCCOc1ccnc2ccccc12
InChIInChI=1S/C20H23F2NO3/c1-19(2)8-9-20(21,22)13-15(19)18(24)26-12-11-25-17-7-10-23-16-6-4-3-5-14(16)17/h3-7,10,15H,8-9,11-13H2,1-2H3
InChIKeyHZPHIIQNTJKTDL-UHFFFAOYSA-N
XLogP4.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate?
The IUPAC name of 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate (CID 167872200) is 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate is CC1(C)CCC(F)(F)CC1C(=O)OCCOc1ccnc2ccccc12.
What is the InChIKey of 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate?
The InChIKey is HZPHIIQNTJKTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3/c1-19(2)8-9-20(21,22)13-15(19)18(24)26-12-11-25-17-7-10-23-16-6-4-3-5-14(16)17/h3-7,10,15H,8-9,11-13H2,1-2H3.
What are the key properties of 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate?
2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 363.40 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-quinolin-4-yloxyethyl 5,5-difluoro-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 167872200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).