2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile

C10H8ClF2NO — CID 170886238

IUPAC2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile
SMILESN#CCc1cc(F)cc(F)c1OCCCl
InChIInChI=1S/C10H8ClF2NO/c11-2-4-15-10-7(1-3-14)5-8(12)6-9(10)13/h5-6H,1-2,4H2
InChIKeySKKHUYAXYOBZTK-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.65
Rot. Bonds4

About 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile

2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile (PubChem CID 170886238) has the molecular formula C10H8ClF2NO and a molecular weight of 231.63 g/mol. Its IUPAC name is 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile
PubChem CID170886238
Molecular FormulaC10H8ClF2NO
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile
SMILESN#CCc1cc(F)cc(F)c1OCCCl
InChIInChI=1S/C10H8ClF2NO/c11-2-4-15-10-7(1-3-14)5-8(12)6-9(10)13/h5-6H,1-2,4H2
InChIKeySKKHUYAXYOBZTK-UHFFFAOYSA-N
XLogP2.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.65
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-(5-fluoro-2-methoxy-3-methylphenyl)acetonitrile
CID 84767808
2-(6-chloro-4-fluoro-3-pyridinyl)acetonitrile
CID 119024596
2-(3-fluoro-2,4,5-trimethoxyphenyl)acetonitrile
CID 117322895
2-(2,4-difluoro-6-methoxyphenyl)acetonitrile
CID 84768896
2-(2-chloro-4,6-difluorophenyl)acetonitrile
CID 119020113
(3,5-difluoro-2-hexoxyphenyl)methanol
CID 91658009
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346
4-(cyanomethyl)-5-fluoro-2-methoxybenzonitrile
CID 171031195
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(4-ethoxy-2-fluorophenyl)acetonitrile
CID 84767796
2-(4-chloro-5-fluoro-2-methoxyphenyl)acetonitrile
CID 171007005
2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
CID 118808935

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile?
The IUPAC name of 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile (CID 170886238) is 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile.
What is the SMILES notation for 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile?
The canonical SMILES for 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile is N#CCc1cc(F)cc(F)c1OCCCl.
What is the InChIKey of 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile?
The InChIKey is SKKHUYAXYOBZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO/c11-2-4-15-10-7(1-3-14)5-8(12)6-9(10)13/h5-6H,1-2,4H2.
What are the key properties of 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile?
2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile has a molecular weight of 231.63 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethoxy)-3,5-difluorophenyl]acetonitrile is sourced from PubChem (CID 170886238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).