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

C11H10BrF3N2O — CID 107479611

IUPAC5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C11H10BrF3N2O/c12-9-1-2-10(8(5-9)6-16)17(3-4-18)7-11(13,14)15/h1-2,5,18H,3-4,7H2
InChIKeyJMNFQKWBZZLTKH-UHFFFAOYSA-N
MW323.11 g/mol
LogP2.68
Rot. Bonds4

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

5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile (PubChem CID 107479611) has the molecular formula C11H10BrF3N2O and a molecular weight of 323.11 g/mol. Its IUPAC name is 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
PubChem CID107479611
Molecular FormulaC11H10BrF3N2O
Molecular Weight323.11 g/mol
Exact Mass321.99
IUPAC Name5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C11H10BrF3N2O/c12-9-1-2-10(8(5-9)6-16)17(3-4-18)7-11(13,14)15/h1-2,5,18H,3-4,7H2
InChIKeyJMNFQKWBZZLTKH-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

Analyze 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 114890593
2-[2-(1-aminoethyl)-4-bromo-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107480596
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile
CID 11437836
3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479626
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile
CID 107479609
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
3-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114062253
2-[2-amino-4-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478310
2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
CID 114901754
4-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-3-(trifluoromethyl)benzonitrile
CID 87472182
2-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79258655
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-fluorobenzonitrile
CID 107479576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile (CID 107479611) is 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile is N#Cc1cc(Br)ccc1N(CCO)CC(F)(F)F.
What is the InChIKey of 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
The InChIKey is JMNFQKWBZZLTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O/c12-9-1-2-10(8(5-9)6-16)17(3-4-18)7-11(13,14)15/h1-2,5,18H,3-4,7H2.
What are the key properties of 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile?
5-bromo-2-[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 5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile is sourced from PubChem (CID 107479611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).