2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile

C10H7BrF3NO — CID 64758929

IUPAC2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile
SMILESN#Cc1ccccc1OCC(Br)C(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c11-9(10(12,13)14)6-16-8-4-2-1-3-7(8)5-15/h1-4,9H,6H2
InChIKeyIUDDMVFYLSYEAH-UHFFFAOYSA-N
MW294.07 g/mol
LogP3.26
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile

2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile (PubChem CID 64758929) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile
PubChem CID64758929
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile
SMILESN#Cc1ccccc1OCC(Br)C(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c11-9(10(12,13)14)6-16-8-4-2-1-3-7(8)5-15/h1-4,9H,6H2
InChIKeyIUDDMVFYLSYEAH-UHFFFAOYSA-N
XLogP3.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.07
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-bromo-3,3,3-trifluoropropoxy)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

4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
CID 107670354
2-(3,3-difluorobutoxy)benzonitrile
CID 84678204
2-(3-fluoro-3-methylbutoxy)benzonitrile
CID 84675148
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(2-methylpentoxy)benzonitrile
CID 62265352
2-(3-amino-1,1,1-trifluoropropan-2-yl)oxybenzonitrile
CID 43752912
2-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]benzonitrile
CID 154193939
2-(cyanomethoxy)benzonitrile
CID 4156437
2-[2-hydroxy-3-[[1-(trifluoromethyl)cyclopropyl]amino]propoxy]benzonitrile
CID 106212597
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-(methoxymethoxy)benzonitrile
CID 10352018

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile (CID 64758929) is 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile is N#Cc1ccccc1OCC(Br)C(F)(F)F.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile?
The InChIKey is IUDDMVFYLSYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO/c11-9(10(12,13)14)6-16-8-4-2-1-3-7(8)5-15/h1-4,9H,6H2.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile?
2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile has a molecular weight of 294.07 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropoxy)benzonitrile is sourced from PubChem (CID 64758929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).