4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile

C14H7BrF3NO — CID 114902415

IUPAC4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Br)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H7BrF3NO/c15-11-4-1-9(8-19)13(7-11)20-12-5-2-10(3-6-12)14(16,17)18/h1-7H
InChIKeyWSLKALJMWJKQMQ-UHFFFAOYSA-N
MW342.11 g/mol
LogP5.13
Rot. Bonds2

About 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile

4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile (PubChem CID 114902415) has the molecular formula C14H7BrF3NO and a molecular weight of 342.11 g/mol. Its IUPAC name is 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
PubChem CID114902415
Molecular FormulaC14H7BrF3NO
Molecular Weight342.11 g/mol
Exact Mass340.97
IUPAC Name4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Br)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H7BrF3NO/c15-11-4-1-9(8-19)13(7-11)20-12-5-2-10(3-6-12)14(16,17)18/h1-7H
InChIKeyWSLKALJMWJKQMQ-UHFFFAOYSA-N
XLogP5.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.11
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-fluorophenoxy)-5-(trifluoromethyl)benzonitrile
CID 114672339
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CID 23431864
4-bromo-2-naphthalen-2-yloxybenzonitrile
CID 114902376
4-bromo-2-(3,4-dimethylphenoxy)benzonitrile
CID 114902365
[4-bromo-2-[4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 114900818
4-bromo-2-(4-butylphenoxy)benzonitrile
CID 114902523
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
4-bromo-2-[(5-chloro-3-pyridinyl)oxy]benzonitrile
CID 114902499
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile?
The IUPAC name of 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile (CID 114902415) is 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile is N#Cc1ccc(Br)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile?
The InChIKey is WSLKALJMWJKQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NO/c15-11-4-1-9(8-19)13(7-11)20-12-5-2-10(3-6-12)14(16,17)18/h1-7H.
What are the key properties of 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile?
4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile has a molecular weight of 342.11 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(trifluoromethyl)phenoxy]benzonitrile is sourced from PubChem (CID 114902415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).