2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile

C9H6ClF2NO — CID 121234814

IUPAC2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile
SMILESN#CCc1cccc(OC(F)(F)Cl)c1
InChIInChI=1S/C9H6ClF2NO/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKeyNHRRRASVGDRIDO-UHFFFAOYSA-N
MW217.60 g/mol
LogP2.92
Rot. Bonds3

About 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile

2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile (PubChem CID 121234814) has the molecular formula C9H6ClF2NO and a molecular weight of 217.60 g/mol. Its IUPAC name is 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile
PubChem CID121234814
Molecular FormulaC9H6ClF2NO
Molecular Weight217.60 g/mol
Exact Mass217.01
IUPAC Name2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile
SMILESN#CCc1cccc(OC(F)(F)Cl)c1
InChIInChI=1S/C9H6ClF2NO/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2
InChIKeyNHRRRASVGDRIDO-UHFFFAOYSA-N
XLogP2.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.60
LogP ≤ 52.92
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

2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
1-(bromomethyl)-3-[chloro(difluoro)methoxy]benzene
CID 167725245
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
2-[3-(2-chloroethoxy)phenyl]acetonitrile
CID 171785763
2-[3-[(4-fluorophenyl)methoxy]phenyl]acetonitrile
CID 170886344
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
2-(3-but-3-enoxyphenyl)acetonitrile
CID 70597705
2-[3-(oxetan-3-yloxy)phenyl]acetonitrile
CID 84771028
2-(3-thiophen-2-yloxyphenyl)acetonitrile
CID 70520941
2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile
CID 141318106
2-[3-[4-(cyanomethyl)-2-methoxyphenoxy]phenyl]acetonitrile
CID 139463123
2-[3,4-bis(trifluoromethoxy)phenyl]acetonitrile
CID 121234688

Frequently Asked Questions

What is the IUPAC name of 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile?
The IUPAC name of 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile (CID 121234814) is 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile is N#CCc1cccc(OC(F)(F)Cl)c1.
What is the InChIKey of 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile?
The InChIKey is NHRRRASVGDRIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO/c10-9(11,12)14-8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2.
What are the key properties of 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile?
2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile has a molecular weight of 217.60 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[chloro(difluoro)methoxy]phenyl]acetonitrile is sourced from PubChem (CID 121234814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).