3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile

C12H12FNO2 — CID 116873153

IUPAC3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
SMILESCCOc1ccc(C2(C#N)COC2)cc1F
InChIInChI=1S/C12H12FNO2/c1-2-16-11-4-3-9(5-10(11)13)12(6-14)7-15-8-12/h3-5H,2,7-8H2,1H3
InChIKeyLLXWJLSPHDJKAL-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.02
Rot. Bonds3

About 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile

3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile (PubChem CID 116873153) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
PubChem CID116873153
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
SMILESCCOc1ccc(C2(C#N)COC2)cc1F
InChIInChI=1S/C12H12FNO2/c1-2-16-11-4-3-9(5-10(11)13)12(6-14)7-15-8-12/h3-5H,2,7-8H2,1H3
InChIKeyLLXWJLSPHDJKAL-UHFFFAOYSA-N
XLogP2.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-ethoxy-3-fluorophenyl)oxetan-3-yl]propan-1-ol
CID 116871682
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CID 116989214
1-(3-fluoro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 142504266
3-(3-fluorophenyl)oxetane-3-carbonitrile
CID 112707055
1-[[(4-ethoxy-3-fluorophenyl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242382
[1-(4-ethoxy-3-fluorophenyl)cyclohexyl]methanamine
CID 82499353
1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile
CID 84797826
1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile
CID 116921519
3-[4-(3-chloropropoxy)-3-methoxyphenyl]oxolane-3-carbonitrile
CID 134397956
3-[(4-ethoxy-3-methylphenyl)methyl]oxetane-3-carbonitrile
CID 116929963
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile?
The IUPAC name of 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile (CID 116873153) is 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile is CCOc1ccc(C2(C#N)COC2)cc1F.
What is the InChIKey of 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile?
The InChIKey is LLXWJLSPHDJKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-2-16-11-4-3-9(5-10(11)13)12(6-14)7-15-8-12/h3-5H,2,7-8H2,1H3.
What are the key properties of 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile?
3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile has a molecular weight of 221.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile is sourced from PubChem (CID 116873153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).