3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile

C15H12FNO2S — CID 107666584

IUPAC3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile
SMILESN#Cc1ccc(OCCCC(=O)c2cccs2)c(F)c1
InChIInChI=1S/C15H12FNO2S/c16-12-9-11(10-17)5-6-14(12)19-7-1-3-13(18)15-4-2-8-20-15/h2,4-6,8-9H,1,3,7H2
InChIKeyQMTHNEPDPOWDHA-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.80
Rot. Bonds6

About 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile

3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile (PubChem CID 107666584) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile
PubChem CID107666584
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC Name3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile
SMILESN#Cc1ccc(OCCCC(=O)c2cccs2)c(F)c1
InChIInChI=1S/C15H12FNO2S/c16-12-9-11(10-17)5-6-14(12)19-7-1-3-13(18)15-4-2-8-20-15/h2,4-6,8-9H,1,3,7H2
InChIKeyQMTHNEPDPOWDHA-UHFFFAOYSA-N
XLogP3.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-difluorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 63038347
4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
CID 107670437
3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 107666528
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
N-[5-cyano-2-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide
CID 86815046
1-thiophen-2-yl-4-(2,4,5-trichlorophenoxy)butan-1-one
CID 60625178
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
4-(2,3-dichlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 60656845

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile?
The IUPAC name of 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile (CID 107666584) is 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile?
The canonical SMILES for 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile is N#Cc1ccc(OCCCC(=O)c2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile?
The InChIKey is QMTHNEPDPOWDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c16-12-9-11(10-17)5-6-14(12)19-7-1-3-13(18)15-4-2-8-20-15/h2,4-6,8-9H,1,3,7H2.
What are the key properties of 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile?
3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile has a molecular weight of 289.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-oxo-4-thiophen-2-ylbutoxy)benzonitrile is sourced from PubChem (CID 107666584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).