3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile

C11H10BrF3N2O — CID 107479626

IUPAC3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)cc(N(CCO)CC(F)(F)F)c1
InChIInChI=1S/C11H10BrF3N2O/c12-9-3-8(6-16)4-10(5-9)17(1-2-18)7-11(13,14)15/h3-5,18H,1-2,7H2
InChIKeyVGNNFOLNWMKESN-UHFFFAOYSA-N
MW323.11 g/mol
LogP2.68
Rot. Bonds4

About 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile

3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 107479626) has the molecular formula C11H10BrF3N2O and a molecular weight of 323.11 g/mol. Its IUPAC name is 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID107479626
Molecular FormulaC11H10BrF3N2O
Molecular Weight323.11 g/mol
Exact Mass321.99
IUPAC Name3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)cc(N(CCO)CC(F)(F)F)c1
InChIInChI=1S/C11H10BrF3N2O/c12-9-3-8(6-16)4-10(5-9)17(1-2-18)7-11(13,14)15/h3-5,18H,1-2,7H2
InChIKeyVGNNFOLNWMKESN-UHFFFAOYSA-N
XLogP2.68
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 102815625
3-bromo-5-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 102815939
3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
CID 102816684
5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile
CID 107479609
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852
3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
CID 102816537
2-[4-amino-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478278
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 160873758
2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107480596
4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
CID 87472182
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 107479626) is 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile is N#Cc1cc(Br)cc(N(CCO)CC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is VGNNFOLNWMKESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O/c12-9-3-8(6-16)4-10(5-9)17(1-2-18)7-11(13,14)15/h3-5,18H,1-2,7H2.
What are the key properties of 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile has a molecular weight of 323.11 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 107479626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).