1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile

C14H14FNO2 — CID 116921519

IUPAC1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile
SMILESCCOc1ccc(C(=O)C2(C#N)CCC2)cc1F
InChIInChI=1S/C14H14FNO2/c1-2-18-12-5-4-10(8-11(12)15)13(17)14(9-16)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyGPRZVDHJPMQOEC-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.10
Rot. Bonds4

About 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile

1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile (PubChem CID 116921519) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile
PubChem CID116921519
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile
SMILESCCOc1ccc(C(=O)C2(C#N)CCC2)cc1F
InChIInChI=1S/C14H14FNO2/c1-2-18-12-5-4-10(8-11(12)15)13(17)14(9-16)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyGPRZVDHJPMQOEC-UHFFFAOYSA-N
XLogP3.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile
CID 116919053
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
1-(4-fluoro-3-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920794
1-(4-ethoxy-3-fluorophenyl)-3-hydroxypropan-1-one
CID 95441414
(E)-3-(4-ethoxy-3-fluorophenyl)but-2-enoic acid
CID 82287324
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
(2,6-dimethylpiperidin-1-yl)-(4-ethoxy-3-fluorophenyl)methanone
CID 110762234
4-ethoxy-3-fluoro-N',N'-dimethylbenzohydrazide
CID 116847967
1-(4-ethoxy-3-fluorophenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826759
ethyl 4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809000
(3,4-diethoxyphenyl)-(2-fluorophenyl)methanone
CID 43337653

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile (CID 116921519) is 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile is CCOc1ccc(C(=O)C2(C#N)CCC2)cc1F.
What is the InChIKey of 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile?
The InChIKey is GPRZVDHJPMQOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-2-18-12-5-4-10(8-11(12)15)13(17)14(9-16)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile?
1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile has a molecular weight of 247.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116921519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).