2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile

C13H8FNOS — CID 2774431

IUPAC2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile
SMILESN#CCc1ccc(C(=O)c2ccccc2F)s1
InChIInChI=1S/C13H8FNOS/c14-11-4-2-1-3-10(11)13(16)12-6-5-9(17-12)7-8-15/h1-6H,7H2
InChIKeyRLRKKMNSIAYGNS-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.18
Rot. Bonds3

About 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile

2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile (PubChem CID 2774431) has the molecular formula C13H8FNOS and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile
PubChem CID2774431
Molecular FormulaC13H8FNOS
Molecular Weight245.28 g/mol
Exact Mass245.03
IUPAC Name2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile
SMILESN#CCc1ccc(C(=O)c2ccccc2F)s1
InChIInChI=1S/C13H8FNOS/c14-11-4-2-1-3-10(11)13(16)12-6-5-9(17-12)7-8-15/h1-6H,7H2
InChIKeyRLRKKMNSIAYGNS-UHFFFAOYSA-N
XLogP3.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
4-(2-fluorophenyl)-4-oxobutanenitrile
CID 24723821
S-(cyanomethyl) 2-fluorobenzenecarbothioate
CID 146534654
(3-chloro-2-fluorophenyl)-(5-ethylthiophen-2-yl)methanone
CID 81265163
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
2-(5-ethylthiophen-2-yl)-1-(2-fluorophenyl)ethanone
CID 55181131
[2-(difluoromethoxy)phenyl]-(5-ethylthiophen-2-yl)methanone
CID 43338849
bromo 2-fluorobenzoate
CID 68843510
(2,6-dichlorophenyl)-(2-fluorophenyl)methanone
CID 13127035
(2-ethylphenyl)-(2-fluorophenyl)methanone
CID 83393999
methyl 2-[5-(2-fluoro-3-methylbenzoyl)thiophen-2-yl]acetate
CID 82884808
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile?
The IUPAC name of 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile (CID 2774431) is 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile is N#CCc1ccc(C(=O)c2ccccc2F)s1.
What is the InChIKey of 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile?
The InChIKey is RLRKKMNSIAYGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNOS/c14-11-4-2-1-3-10(11)13(16)12-6-5-9(17-12)7-8-15/h1-6H,7H2.
What are the key properties of 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile?
2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile has a molecular weight of 245.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorobenzoyl)thiophen-2-yl]acetonitrile is sourced from PubChem (CID 2774431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).