2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile

C14H7ClF3NO3S — CID 122506233

IUPAC2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile
SMILESN#Cc1cc(S(=O)(=O)C(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H7ClF3NO3S/c15-9-4-10(16)6-11(5-9)22-13-2-1-12(3-8(13)7-19)23(20,21)14(17)18/h1-6,14H
InChIKeyOOVPYBRUJKDADL-UHFFFAOYSA-N
MW361.73 g/mol
LogP4.14
Rot. Bonds4

About 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile

2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile (PubChem CID 122506233) has the molecular formula C14H7ClF3NO3S and a molecular weight of 361.73 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile
PubChem CID122506233
Molecular FormulaC14H7ClF3NO3S
Molecular Weight361.73 g/mol
Exact Mass360.98
IUPAC Name2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile
SMILESN#Cc1cc(S(=O)(=O)C(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H7ClF3NO3S/c15-9-4-10(16)6-11(5-9)22-13-2-1-12(3-8(13)7-19)23(20,21)14(17)18/h1-6,14H
InChIKeyOOVPYBRUJKDADL-UHFFFAOYSA-N
XLogP4.14
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.73
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile?
The IUPAC name of 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile (CID 122506233) is 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile.
What is the SMILES notation for 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile?
The canonical SMILES for 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile is N#Cc1cc(S(=O)(=O)C(F)F)ccc1Oc1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile?
The InChIKey is OOVPYBRUJKDADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO3S/c15-9-4-10(16)6-11(5-9)22-13-2-1-12(3-8(13)7-19)23(20,21)14(17)18/h1-6,14H.
What are the key properties of 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile?
2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile has a molecular weight of 361.73 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenoxy)-5-(difluoromethylsulfonyl)benzonitrile is sourced from PubChem (CID 122506233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).