3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile

C14H12FNO3 — CID 53382862

IUPAC3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile
SMILESN#Cc1cccc(C2CC(OCCF)=CC(=O)O2)c1
InChIInChI=1S/C14H12FNO3/c15-4-5-18-12-7-13(19-14(17)8-12)11-3-1-2-10(6-11)9-16/h1-3,6,8,13H,4-5,7H2
InChIKeyTYKKAKWELQSXPA-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.42
Rot. Bonds4

About 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile

3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile (PubChem CID 53382862) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile
PubChem CID53382862
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile
SMILESN#Cc1cccc(C2CC(OCCF)=CC(=O)O2)c1
InChIInChI=1S/C14H12FNO3/c15-4-5-18-12-7-13(19-14(17)8-12)11-3-1-2-10(6-11)9-16/h1-3,6,8,13H,4-5,7H2
InChIKeyTYKKAKWELQSXPA-UHFFFAOYSA-N
XLogP2.42
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-alpha-Acetoxyphenylacetonitrile
CID 11041226
4-Methoxy-6-phenyl-5,6-dihydro-2H-pyran-2-one
CID 12202125
Mls002638792
CID 228445
2(5H)-Furanone, 3-cyano-4,5-diphenyl-
CID 569881
3-(4-Methoxy-6-oxo-2,3-dihydropyran-2-yl)benzonitrile
CID 11736338
4-Methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
CID 24776489
4-[4-(2-Fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile
CID 24971205
Ethyl 2-cyano-2-(2,6-diphenylpyran-4-ylidene)acetate
CID 34056204
2-(3-Methylphenyl)-2,3-dihydropyran-6-one
CID 56658040
[(S)-cyano-[4-(trifluoromethyl)phenyl]methyl] acetate
CID 11436462
[(S)-cyano-(4-fluorophenyl)methyl] acetate
CID 12012411
[(S)-cyano-(2-fluorophenyl)methyl] acetate
CID 12012412

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile?
The IUPAC name of 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile (CID 53382862) is 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile is N#Cc1cccc(C2CC(OCCF)=CC(=O)O2)c1.
What is the InChIKey of 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile?
The InChIKey is TYKKAKWELQSXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3/c15-4-5-18-12-7-13(19-14(17)8-12)11-3-1-2-10(6-11)9-16/h1-3,6,8,13H,4-5,7H2.
What are the key properties of 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile?
3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile has a molecular weight of 261.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoroethoxy)-6-oxo-2,3-dihydropyran-2-yl]benzonitrile is sourced from PubChem (CID 53382862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).