2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile

C6H7F3N4 — CID 118147408

IUPAC2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile
SMILESN#CC(N)C(C#N)NCC(F)(F)F
InChIInChI=1S/C6H7F3N4/c7-6(8,9)3-13-5(2-11)4(12)1-10/h4-5,13H,3,12H2
InChIKeyXTQQDJCDUYPLMA-UHFFFAOYSA-N
MW192.14 g/mol
LogP-0.12
Rot. Bonds3

About 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile

2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile (PubChem CID 118147408) has the molecular formula C6H7F3N4 and a molecular weight of 192.14 g/mol. Its IUPAC name is 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile.

Molecular Properties

Compound Name2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile
PubChem CID118147408
Molecular FormulaC6H7F3N4
Molecular Weight192.14 g/mol
Exact Mass192.06
IUPAC Name2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile
SMILESN#CC(N)C(C#N)NCC(F)(F)F
InChIInChI=1S/C6H7F3N4/c7-6(8,9)3-13-5(2-11)4(12)1-10/h4-5,13H,3,12H2
InChIKeyXTQQDJCDUYPLMA-UHFFFAOYSA-N
XLogP-0.12
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile?
The IUPAC name of 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile (CID 118147408) is 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile.
What is the SMILES notation for 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile?
The canonical SMILES for 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile is N#CC(N)C(C#N)NCC(F)(F)F.
What is the InChIKey of 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile?
The InChIKey is XTQQDJCDUYPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4/c7-6(8,9)3-13-5(2-11)4(12)1-10/h4-5,13H,3,12H2.
What are the key properties of 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile?
2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile has a molecular weight of 192.14 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2,2-trifluoroethylamino)butanedinitrile is sourced from PubChem (CID 118147408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).