4-[chloro(difluoro)methoxy]benzonitrile

C8H4ClF2NO — CID 13315043

IUPAC4-[chloro(difluoro)methoxy]benzonitrile
SMILESN#Cc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C8H4ClF2NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
InChIKeyBADKSUZGIXYOJL-UHFFFAOYSA-N
MW203.58 g/mol
LogP2.73
Rot. Bonds2

About 4-[chloro(difluoro)methoxy]benzonitrile

4-[chloro(difluoro)methoxy]benzonitrile (PubChem CID 13315043) has the molecular formula C8H4ClF2NO and a molecular weight of 203.58 g/mol. Its IUPAC name is 4-[chloro(difluoro)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[chloro(difluoro)methoxy]benzonitrile
PubChem CID13315043
Molecular FormulaC8H4ClF2NO
Molecular Weight203.58 g/mol
Exact Mass202.99
IUPAC Name4-[chloro(difluoro)methoxy]benzonitrile
SMILESN#Cc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C8H4ClF2NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
InChIKeyBADKSUZGIXYOJL-UHFFFAOYSA-N
XLogP2.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.58
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro(difluoro)methoxy]phenol
CID 13253418
4-(2-cyanopropan-2-yloxy)benzonitrile
CID 117052675
4-[difluoro-(2,3,4-trifluorophenyl)methoxy]benzonitrile
CID 57354954
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzonitrile
CID 118578762
4-methoxy(13C)benzonitrile
CID 175991125
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
CID 98041773
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-(2-pyridin-4-ylpropan-2-yloxy)benzonitrile
CID 117052708

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methoxy]benzonitrile?
The IUPAC name of 4-[chloro(difluoro)methoxy]benzonitrile (CID 13315043) is 4-[chloro(difluoro)methoxy]benzonitrile.
What is the SMILES notation for 4-[chloro(difluoro)methoxy]benzonitrile?
The canonical SMILES for 4-[chloro(difluoro)methoxy]benzonitrile is N#Cc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of 4-[chloro(difluoro)methoxy]benzonitrile?
The InChIKey is BADKSUZGIXYOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H.
What are the key properties of 4-[chloro(difluoro)methoxy]benzonitrile?
4-[chloro(difluoro)methoxy]benzonitrile has a molecular weight of 203.58 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methoxy]benzonitrile is sourced from PubChem (CID 13315043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).