2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile

C10H6F6N2 — CID 63078195

IUPAC2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NCC(F)(F)F)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H6F6N2/c11-6-1-5(2-7(12)9(6)13)8(3-17)18-4-10(14,15)16/h1-2,8,18H,4H2
InChIKeyGEKXDNRANZAMFB-UHFFFAOYSA-N
MW268.16 g/mol
LogP2.82
Rot. Bonds3

About 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile

2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile (PubChem CID 63078195) has the molecular formula C10H6F6N2 and a molecular weight of 268.16 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
PubChem CID63078195
Molecular FormulaC10H6F6N2
Molecular Weight268.16 g/mol
Exact Mass268.04
IUPAC Name2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(NCC(F)(F)F)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H6F6N2/c11-6-1-5(2-7(12)9(6)13)8(3-17)18-4-10(14,15)16/h1-2,8,18H,4H2
InChIKeyGEKXDNRANZAMFB-UHFFFAOYSA-N
XLogP2.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.16
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile (CID 63078195) is 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile is N#CC(NCC(F)(F)F)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
The InChIKey is GEKXDNRANZAMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6N2/c11-6-1-5(2-7(12)9(6)13)8(3-17)18-4-10(14,15)16/h1-2,8,18H,4H2.
What are the key properties of 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile?
2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile has a molecular weight of 268.16 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylamino)-2-(3,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 63078195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).