2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile

C10H7Cl2F3N2 — CID 54893107

IUPAC2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H7Cl2F3N2/c11-7-1-6(2-8(12)3-7)9(4-16)17-5-10(13,14)15/h1-3,9,17H,5H2
InChIKeyYXEDQBDZHUFNQA-UHFFFAOYSA-N
MW283.08 g/mol
LogP3.71
Rot. Bonds3

About 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile

2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile (PubChem CID 54893107) has the molecular formula C10H7Cl2F3N2 and a molecular weight of 283.08 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile
PubChem CID54893107
Molecular FormulaC10H7Cl2F3N2
Molecular Weight283.08 g/mol
Exact Mass281.99
IUPAC Name2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile
SMILESN#CC(NCC(F)(F)F)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C10H7Cl2F3N2/c11-7-1-6(2-8(12)3-7)9(4-16)17-5-10(13,14)15/h1-3,9,17H,5H2
InChIKeyYXEDQBDZHUFNQA-UHFFFAOYSA-N
XLogP3.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The IUPAC name of 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile (CID 54893107) is 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The canonical SMILES for 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile is N#CC(NCC(F)(F)F)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
The InChIKey is YXEDQBDZHUFNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F3N2/c11-7-1-6(2-8(12)3-7)9(4-16)17-5-10(13,14)15/h1-3,9,17H,5H2.
What are the key properties of 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile?
2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile has a molecular weight of 283.08 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile is sourced from PubChem (CID 54893107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).