2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde

C9H6BrF3O2 — CID 170997735

IUPAC2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)(F)F)cc1CBr
InChIInChI=1S/C9H6BrF3O2/c10-4-7-3-8(15-9(11,12)13)2-1-6(7)5-14/h1-3,5H,4H2
InChIKeyRABTVMNDJORZQR-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.29
Rot. Bonds3

About 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde

2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde (PubChem CID 170997735) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
PubChem CID170997735
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(OC(F)(F)F)cc1CBr
InChIInChI=1S/C9H6BrF3O2/c10-4-7-3-8(15-9(11,12)13)2-1-6(7)5-14/h1-3,5H,4H2
InChIKeyRABTVMNDJORZQR-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
CID 172779089
2-(bromomethyl)-4-fluorobenzaldehyde
CID 98041715
3-[2-bromo-5-(trifluoromethoxy)phenyl]propanal
CID 134621395
2-(methoxymethoxy)-4-(trifluoromethoxy)benzaldehyde
CID 53465447
3-[2,5-bis(trifluoromethoxy)phenyl]propanal
CID 166641134
2-fluoro-4-[4-(trifluoromethoxy)phenoxy]benzaldehyde
CID 58007717
3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal
CID 169460050
2-[2-formyl-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170998128
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzaldehyde
CID 134627713
[2,5-bis(trifluoromethoxy)phenyl]methyl formate
CID 87851559
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde (CID 170997735) is 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde is O=Cc1ccc(OC(F)(F)F)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is RABTVMNDJORZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c10-4-7-3-8(15-9(11,12)13)2-1-6(7)5-14/h1-3,5H,4H2.
What are the key properties of 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde?
2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 283.04 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 170997735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).