3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile

C9H6BrF3N2 — CID 102815166

IUPAC3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC(F)(F)F)c1
InChIInChI=1S/C9H6BrF3N2/c10-7-1-6(4-14)2-8(3-7)15-5-9(11,12)13/h1-3,15H,5H2
InChIKeySBVVPZKQJITOPA-UHFFFAOYSA-N
MW279.06 g/mol
LogP3.29
Rot. Bonds2

About 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile

3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile (PubChem CID 102815166) has the molecular formula C9H6BrF3N2 and a molecular weight of 279.06 g/mol. Its IUPAC name is 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile
PubChem CID102815166
Molecular FormulaC9H6BrF3N2
Molecular Weight279.06 g/mol
Exact Mass277.97
IUPAC Name3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC(F)(F)F)c1
InChIInChI=1S/C9H6BrF3N2/c10-7-1-6(4-14)2-8(3-7)15-5-9(11,12)13/h1-3,15H,5H2
InChIKeySBVVPZKQJITOPA-UHFFFAOYSA-N
XLogP3.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile (CID 102815166) is 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile is N#Cc1cc(Br)cc(NCC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile?
The InChIKey is SBVVPZKQJITOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2/c10-7-1-6(4-14)2-8(3-7)15-5-9(11,12)13/h1-3,15H,5H2.
What are the key properties of 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile?
3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile has a molecular weight of 279.06 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2,2-trifluoroethylamino)benzonitrile is sourced from PubChem (CID 102815166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).