3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile

C11H10FNO2 — CID 116919053

IUPAC3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(=O)CC#N)cc1F
InChIInChI=1S/C11H10FNO2/c1-2-15-11-4-3-8(7-9(11)12)10(14)5-6-13/h3-4,7H,2,5H2,1H3
InChIKeyMBCGEKRVPPESJT-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.32
Rot. Bonds4

About 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile

3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 116919053) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile
PubChem CID116919053
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile
SMILESCCOc1ccc(C(=O)CC#N)cc1F
InChIInChI=1S/C11H10FNO2/c1-2-15-11-4-3-8(7-9(11)12)10(14)5-6-13/h3-4,7H,2,5H2,1H3
InChIKeyMBCGEKRVPPESJT-UHFFFAOYSA-N
XLogP2.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxy-3-fluorophenyl)-3-hydroxypropan-1-one
CID 95441414
1-(4-ethoxy-3-fluorobenzoyl)cyclobutane-1-carbonitrile
CID 116921519
2-amino-1-(4-ethoxy-3-fluorophenyl)propan-1-one
CID 82284127
(E)-3-(4-ethoxy-3-fluorophenyl)but-2-enoic acid
CID 82287324
4-ethoxy-3-fluoro-N',N'-dimethylbenzohydrazide
CID 116847967
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
CID 155087147
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid
CID 116822535
1-(4-ethoxy-3-fluorophenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826759
1-(4-ethoxy-3-fluorophenyl)-2-morpholin-3-ylethanone
CID 116919897
(4-ethoxy-3-fluorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110762195
(2,6-dimethylpiperidin-1-yl)-(4-ethoxy-3-fluorophenyl)methanone
CID 110762234

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile (CID 116919053) is 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile is CCOc1ccc(C(=O)CC#N)cc1F.
What is the InChIKey of 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is MBCGEKRVPPESJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-2-15-11-4-3-8(7-9(11)12)10(14)5-6-13/h3-4,7H,2,5H2,1H3.
What are the key properties of 3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile?
3-(4-ethoxy-3-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 207.20 g/mol, XLogP of 2.32, 4 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)-3-oxopropanenitrile is sourced from PubChem (CID 116919053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).