[(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate

C13H12F4O3 — CID 88627301

IUPAC[(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate
SMILESCCOc1ccc([C@@]2(OC=O)CC(F)(F)C2(F)F)cc1
InChIInChI=1S/C13H12F4O3/c1-2-19-10-5-3-9(4-6-10)11(20-8-18)7-12(14,15)13(11,16)17/h3-6,8H,2,7H2,1H3/t11-/m0/s1
InChIKeyQRUDWWVYDMUBEV-NSHDSACASA-N
MW292.23 g/mol
LogP3.13
Rot. Bonds5

About [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate

[(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate (PubChem CID 88627301) has the molecular formula C13H12F4O3 and a molecular weight of 292.23 g/mol. Its IUPAC name is [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate.

Molecular Properties

Compound Name[(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate
PubChem CID88627301
Molecular FormulaC13H12F4O3
Molecular Weight292.23 g/mol
Exact Mass292.07
IUPAC Name[(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate
SMILESCCOc1ccc([C@@]2(OC=O)CC(F)(F)C2(F)F)cc1
InChIInChI=1S/C13H12F4O3/c1-2-19-10-5-3-9(4-6-10)11(20-8-18)7-12(14,15)13(11,16)17/h3-6,8H,2,7H2,1H3/t11-/m0/s1
InChIKeyQRUDWWVYDMUBEV-NSHDSACASA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,2-dichloro-1-(4-ethoxyphenyl)cyclopropyl] formate
CID 57217478
[(1R)-1-(4-chlorophenyl)-2,2,3,3-tetrafluorocyclobutyl] formate
CID 88629041
[1-(4-ethoxyphenyl)cyclobutyl] formate
CID 57134762
1-(4-ethoxyphenyl)-2,2,3,3-tetrafluoro-N-methoxycyclobutane-1-carboximidate
CID 151474530
2-(4-ethoxyphenyl)spiro[3.3]heptan-2-amine
CID 65009061
1-(4-ethoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 83701496
2-(4-ethoxyphenyl)-2-methyl-1,3-dioxolane
CID 82126602
1-(4-ethoxyphenyl)cyclopent-3-en-1-amine
CID 65353108
ethane;1-ethoxy-4-fluorobenzene
CID 143106824
1-(4-ethoxyphenyl)-3-propan-2-ylcyclobutan-1-amine
CID 65016935
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
[5-(4-ethoxyphenyl)spiro[2.3]hexan-5-yl]methanamine
CID 65008279

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate?
The IUPAC name of [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate (CID 88627301) is [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate.
What is the SMILES notation for [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate?
The canonical SMILES for [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate is CCOc1ccc([C@@]2(OC=O)CC(F)(F)C2(F)F)cc1.
What is the InChIKey of [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate?
The InChIKey is QRUDWWVYDMUBEV-NSHDSACASA-N. The full InChI is InChI=1S/C13H12F4O3/c1-2-19-10-5-3-9(4-6-10)11(20-8-18)7-12(14,15)13(11,16)17/h3-6,8H,2,7H2,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate?
[(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate has a molecular weight of 292.23 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-ethoxyphenyl)-2,2,3,3-tetrafluorocyclobutyl] formate is sourced from PubChem (CID 88627301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).