3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile

C11H11F4N3 — CID 66511897

IUPAC3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile
SMILESCN(C)c1ccc([C@H](N)C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C11H11F4N3/c1-18(2)8-4-3-6(9(12)7(8)5-16)10(17)11(13,14)15/h3-4,10H,17H2,1-2H3/t10-/m0/s1
InChIKeyDTGJYMIQFDFSTJ-JTQLQIEISA-N
MW261.22 g/mol
LogP2.33
Rot. Bonds2

About 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile

3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile (PubChem CID 66511897) has the molecular formula C11H11F4N3 and a molecular weight of 261.22 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile
PubChem CID66511897
Molecular FormulaC11H11F4N3
Molecular Weight261.22 g/mol
Exact Mass261.09
IUPAC Name3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile
SMILESCN(C)c1ccc([C@H](N)C(F)(F)F)c(F)c1C#N
InChIInChI=1S/C11H11F4N3/c1-18(2)8-4-3-6(9(12)7(8)5-16)10(17)11(13,14)15/h3-4,10H,17H2,1-2H3/t10-/m0/s1
InChIKeyDTGJYMIQFDFSTJ-JTQLQIEISA-N
XLogP2.33
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile (CID 66511897) is 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile is CN(C)c1ccc([C@H](N)C(F)(F)F)c(F)c1C#N.
What is the InChIKey of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile?
The InChIKey is DTGJYMIQFDFSTJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11F4N3/c1-18(2)8-4-3-6(9(12)7(8)5-16)10(17)11(13,14)15/h3-4,10H,17H2,1-2H3/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile?
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile has a molecular weight of 261.22 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-6-(dimethylamino)-2-fluorobenzonitrile is sourced from PubChem (CID 66511897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).