2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate

C21H22F2O3 — CID 167795034

IUPAC2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate
SMILESO=C(OCCOc1cccc2ccccc12)C1CCC2C(CC1)C2(F)F
InChIInChI=1S/C21H22F2O3/c22-21(23)17-10-8-15(9-11-18(17)21)20(24)26-13-12-25-19-7-3-5-14-4-1-2-6-16(14)19/h1-7,15,17-18H,8-13H2
InChIKeyCXDGFGAQXAUWRJ-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.83
Rot. Bonds5

About 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate

2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate (PubChem CID 167795034) has the molecular formula C21H22F2O3 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate.

Molecular Properties

Compound Name2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate
PubChem CID167795034
Molecular FormulaC21H22F2O3
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate
SMILESO=C(OCCOc1cccc2ccccc12)C1CCC2C(CC1)C2(F)F
InChIInChI=1S/C21H22F2O3/c22-21(23)17-10-8-15(9-11-18(17)21)20(24)26-13-12-25-19-7-3-5-14-4-1-2-6-16(14)19/h1-7,15,17-18H,8-13H2
InChIKeyCXDGFGAQXAUWRJ-UHFFFAOYSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-naphthalen-1-yloxyethyl) carbonate
CID 57035339
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
2-naphthalen-1-yloxyethyl acetate
CID 23049663
2-naphthalen-1-yloxyethyl 3-oxopropanoate
CID 23049691
2-[2-[2-[2-[5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]oxyethoxy]ethoxy]ethoxy]ethyl bicyclo[4.3.1]decane-3-carboxylate
CID 101156331
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
2-quinolin-4-yloxyethyl 3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 167840098
1-N-(2-naphthalen-1-yloxyethyl)piperidine-1,4-dicarboxamide
CID 56797933
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
(2S)-2-amino-4-naphthalen-1-yloxybutanamide
CID 174561854
2-amino-4-naphthalen-1-yloxybutanamide
CID 63040100
2-phenoxyethyl 1-methylpiperidine-4-carboxylate
CID 121413233

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate?
The IUPAC name of 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate (CID 167795034) is 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate.
What is the SMILES notation for 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate?
The canonical SMILES for 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate is O=C(OCCOc1cccc2ccccc12)C1CCC2C(CC1)C2(F)F.
What is the InChIKey of 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate?
The InChIKey is CXDGFGAQXAUWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O3/c22-21(23)17-10-8-15(9-11-18(17)21)20(24)26-13-12-25-19-7-3-5-14-4-1-2-6-16(14)19/h1-7,15,17-18H,8-13H2.
What are the key properties of 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate?
2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yloxyethyl 8,8-difluorobicyclo[5.1.0]octane-4-carboxylate is sourced from PubChem (CID 167795034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).