4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile

C13H11BrF3NO — CID 115467670

IUPAC4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCC2(CBr)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3NO/c14-7-12(3-4-12)8-19-11-2-1-9(6-18)5-10(11)13(15,16)17/h1-2,5H,3-4,7-8H2
InChIKeyQHCKYUQHTOPOTK-UHFFFAOYSA-N
MW334.14 g/mol
LogP4.13
Rot. Bonds4

About 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile

4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 115467670) has the molecular formula C13H11BrF3NO and a molecular weight of 334.14 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID115467670
Molecular FormulaC13H11BrF3NO
Molecular Weight334.14 g/mol
Exact Mass333.00
IUPAC Name4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCC2(CBr)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3NO/c14-7-12(3-4-12)8-19-11-2-1-9(6-18)5-10(11)13(15,16)17/h1-2,5H,3-4,7-8H2
InChIKeyQHCKYUQHTOPOTK-UHFFFAOYSA-N
XLogP4.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)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-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile
CID 107670340
4-[[1-(sulfanylmethyl)cyclobutyl]methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468398
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115468045
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
1-(bromomethyl)-1-[[2-(trifluoromethyl)phenoxy]methyl]cycloheptane
CID 65010543
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile
CID 65010301
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N-cyclopropylacetamide
CID 115467773

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile (CID 115467670) is 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCC2(CBr)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is QHCKYUQHTOPOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO/c14-7-12(3-4-12)8-19-11-2-1-9(6-18)5-10(11)13(15,16)17/h1-2,5H,3-4,7-8H2.
What are the key properties of 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile?
4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 334.14 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).