2-bromo-3,4-bis(trifluoromethyl)benzaldehyde

C9H3BrF6O — CID 134638660

IUPAC2-bromo-3,4-bis(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1Br
InChIInChI=1S/C9H3BrF6O/c10-7-4(3-17)1-2-5(8(11,12)13)6(7)9(14,15)16/h1-3H
InChIKeyZEQQREGDQQZSQE-UHFFFAOYSA-N
MW321.01 g/mol
LogP4.30
Rot. Bonds1

About 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde

2-bromo-3,4-bis(trifluoromethyl)benzaldehyde (PubChem CID 134638660) has the molecular formula C9H3BrF6O and a molecular weight of 321.01 g/mol. Its IUPAC name is 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-3,4-bis(trifluoromethyl)benzaldehyde
PubChem CID134638660
Molecular FormulaC9H3BrF6O
Molecular Weight321.01 g/mol
Exact Mass319.93
IUPAC Name2-bromo-3,4-bis(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1Br
InChIInChI=1S/C9H3BrF6O/c10-7-4(3-17)1-2-5(8(11,12)13)6(7)9(14,15)16/h1-3H
InChIKeyZEQQREGDQQZSQE-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.01
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde
CID 134640560
1-bromo-2,3,4-tris(trifluoromethyl)benzene
CID 18349903
5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
CID 84695335
4-(trifluoromethyl)naphthalene-1-carbaldehyde
CID 18537700
6-chloro-2,3-bis(trifluoromethyl)benzaldehyde
CID 119021847
2-fluoro-3-hydroxy-4-(trifluoromethyl)benzaldehyde
CID 146035323
5-bromo-2,4-bis(trifluoromethyl)benzaldehyde
CID 119025268
2-acetyl-4-bromo-3-(trifluoromethyl)benzaldehyde
CID 171004195
5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
CID 54758728
3-bromo-2,4-difluorobenzaldehyde
CID 74891957
2-acetyl-3-fluoro-4-(trifluoromethyl)benzaldehyde
CID 171015628
2-hydroxy-3-methoxy-4-(trifluoromethyl)benzaldehyde
CID 84685306

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde (CID 134638660) is 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde is O=Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde?
The InChIKey is ZEQQREGDQQZSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF6O/c10-7-4(3-17)1-2-5(8(11,12)13)6(7)9(14,15)16/h1-3H.
What are the key properties of 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde?
2-bromo-3,4-bis(trifluoromethyl)benzaldehyde has a molecular weight of 321.01 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 134638660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).