5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile

C14H8F3NOS — CID 107894573

IUPAC5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CS(=O)c2cc(F)ccc2F)ccc1F
InChIInChI=1S/C14H8F3NOS/c15-11-2-4-13(17)14(6-11)20(19)8-9-1-3-12(16)10(5-9)7-18/h1-6H,8H2
InChIKeyDAQIYNNBDYGGPB-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.28
Rot. Bonds3

About 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile

5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile (PubChem CID 107894573) has the molecular formula C14H8F3NOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
PubChem CID107894573
Molecular FormulaC14H8F3NOS
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CS(=O)c2cc(F)ccc2F)ccc1F
InChIInChI=1S/C14H8F3NOS/c15-11-2-4-13(17)14(6-11)20(19)8-9-1-3-12(16)10(5-9)7-18/h1-6H,8H2
InChIKeyDAQIYNNBDYGGPB-UHFFFAOYSA-N
XLogP3.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107885897
[4-[(2,5-difluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328368
5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107889584
3-[(2,5-difluorophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64691744
5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile
CID 107894584
2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
CID 114013651
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549336
2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
CID 107885678
2-[(2,4-difluorophenyl)sulfinylmethyl]benzonitrile
CID 64689687
5-[2-(3,5-difluorophenyl)ethyl]-2-fluorobenzonitrile
CID 68724768
2-(2,5-difluorophenyl)sulfinylacetaldehyde
CID 66223483
2-(2,5-difluorophenyl)sulfinyl-1-(4-ethylphenyl)ethanone
CID 64640534

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile (CID 107894573) is 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile is N#Cc1cc(CS(=O)c2cc(F)ccc2F)ccc1F.
What is the InChIKey of 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile?
The InChIKey is DAQIYNNBDYGGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NOS/c15-11-2-4-13(17)14(6-11)20(19)8-9-1-3-12(16)10(5-9)7-18/h1-6H,8H2.
What are the key properties of 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile?
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile has a molecular weight of 295.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107894573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).