4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile

C11H9BrF3NO — CID 115467663

IUPAC4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCBr)c(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF3NO/c12-4-1-5-17-10-3-2-8(7-16)6-9(10)11(13,14)15/h2-3,6H,1,4-5H2
InChIKeyBGZXBRZFVMTDND-UHFFFAOYSA-N
MW308.10 g/mol
LogP3.74
Rot. Bonds4

About 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile

4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile (PubChem CID 115467663) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
PubChem CID115467663
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC Name4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCBr)c(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF3NO/c12-4-1-5-17-10-3-2-8(7-16)6-9(10)11(13,14)15/h2-3,6H,1,4-5H2
InChIKeyBGZXBRZFVMTDND-UHFFFAOYSA-N
XLogP3.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467673
4-(4-sulfanylbutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468395
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
4-(5-oxohexoxy)-3-(trifluoromethyl)benzonitrile
CID 115468246
4-(3-oxobutoxy)-3-(trifluoromethyl)benzonitrile
CID 115468237
4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)benzonitrile
CID 114472632
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467670
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-(2-thiophen-3-ylethoxy)-3-(trifluoromethyl)benzonitrile
CID 115467860
4-[(4-hydroxyphenyl)methoxy]-3-(trifluoromethyl)benzonitrile
CID 115467793

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile (CID 115467663) is 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCCBr)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile?
The InChIKey is BGZXBRZFVMTDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c12-4-1-5-17-10-3-2-8(7-16)6-9(10)11(13,14)15/h2-3,6H,1,4-5H2.
What are the key properties of 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile?
4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile has a molecular weight of 308.10 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropoxy)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).