3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde

C14H8BrF3O — CID 170795046

IUPAC3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde
SMILESO=Cc1cccc(-c2cc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C14H8BrF3O/c15-13-5-4-11(14(16,17)18)7-12(13)10-3-1-2-9(6-10)8-19/h1-8H
InChIKeyIMUTZWVMORNKFJ-UHFFFAOYSA-N
MW329.12 g/mol
LogP4.95
Rot. Bonds2

About 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde

3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde (PubChem CID 170795046) has the molecular formula C14H8BrF3O and a molecular weight of 329.12 g/mol. Its IUPAC name is 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde
PubChem CID170795046
Molecular FormulaC14H8BrF3O
Molecular Weight329.12 g/mol
Exact Mass327.97
IUPAC Name3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde
SMILESO=Cc1cccc(-c2cc(C(F)(F)F)ccc2Br)c1
InChIInChI=1S/C14H8BrF3O/c15-13-5-4-11(14(16,17)18)7-12(13)10-3-1-2-9(6-10)8-19/h1-8H
InChIKeyIMUTZWVMORNKFJ-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde?
The IUPAC name of 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde (CID 170795046) is 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde.
What is the SMILES notation for 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde?
The canonical SMILES for 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde is O=Cc1cccc(-c2cc(C(F)(F)F)ccc2Br)c1.
What is the InChIKey of 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde?
The InChIKey is IMUTZWVMORNKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3O/c15-13-5-4-11(14(16,17)18)7-12(13)10-3-1-2-9(6-10)8-19/h1-8H.
What are the key properties of 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde?
3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde has a molecular weight of 329.12 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-(trifluoromethyl)phenyl]benzaldehyde is sourced from PubChem (CID 170795046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).