4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile

C10H7BrF3NO — CID 115467673

IUPAC4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCBr)c(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3NO/c11-3-4-16-9-2-1-7(6-15)5-8(9)10(12,13)14/h1-2,5H,3-4H2
InChIKeyRABLJRKSBXBWEI-UHFFFAOYSA-N
MW294.07 g/mol
LogP3.35
Rot. Bonds3

About 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile

4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 115467673) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID115467673
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCBr)c(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3NO/c11-3-4-16-9-2-1-7(6-15)5-8(9)10(12,13)14/h1-2,5H,3-4H2
InChIKeyRABLJRKSBXBWEI-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467663
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467670
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-(2-thiophen-3-ylethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467860
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793
4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467833

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile (CID 115467673) is 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is RABLJRKSBXBWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO/c11-3-4-16-9-2-1-7(6-15)5-8(9)10(12,13)14/h1-2,5H,3-4H2.
What are the key properties of 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile?
4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 294.07 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).