2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile

C10H7ClF3NO — CID 103368247

IUPAC2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(COc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C10H7ClF3NO/c11-8-3-1-2-4-9(8)16-6-7(5-15)10(12,13)14/h1-4,7H,6H2
InChIKeyHKUZCFSEAYLJCZ-UHFFFAOYSA-N
MW249.62 g/mol
LogP3.42
Rot. Bonds3

About 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile

2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368247) has the molecular formula C10H7ClF3NO and a molecular weight of 249.62 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368247
Molecular FormulaC10H7ClF3NO
Molecular Weight249.62 g/mol
Exact Mass249.02
IUPAC Name2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(COc1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C10H7ClF3NO/c11-8-3-1-2-4-9(8)16-6-7(5-15)10(12,13)14/h1-4,7H,6H2
InChIKeyHKUZCFSEAYLJCZ-UHFFFAOYSA-N
XLogP3.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.62
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[[2-(methylaminomethyl)phenoxy]methyl]propanenitrile
CID 106484665
2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368266
1-(2-chlorophenoxy)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 167743089
3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324
2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103371827
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
3-(2-cyano-3,3,3-trifluoropropoxy)benzonitrile
CID 103368272
(2S)-1-(2-chlorophenoxy)propan-2-amine
CID 42221597
4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile
CID 60901052
3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile
CID 103368318
(2S)-1-(2-chlorophenoxy)-3-(dimethylamino)propan-2-ol
CID 40540867
(2R)-1-(2-chlorophenoxy)-3-methylbutan-2-amine
CID 39109828

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile (CID 103368247) is 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile is N#CC(COc1ccccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is HKUZCFSEAYLJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO/c11-8-3-1-2-4-9(8)16-6-7(5-15)10(12,13)14/h1-4,7H,6H2.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile?
2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 249.62 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).