(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal

C12H12BrF3O — CID 125491578

IUPAC(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal
SMILESCC(C=O)CCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H12BrF3O/c1-8(7-17)2-3-9-6-10(12(14,15)16)4-5-11(9)13/h4-8H,2-3H2,1H3
InChIKeyNEBGXUOMRXAUII-UHFFFAOYSA-N
MW309.12 g/mol
LogP4.24
Rot. Bonds4

About (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal

(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal (PubChem CID 125491578) has the molecular formula C12H12BrF3O and a molecular weight of 309.12 g/mol. Its IUPAC name is (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal.

Molecular Properties

Compound Name(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal
PubChem CID125491578
Molecular FormulaC12H12BrF3O
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal
SMILESCC(C=O)CCc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C12H12BrF3O/c1-8(7-17)2-3-9-6-10(12(14,15)16)4-5-11(9)13/h4-8H,2-3H2,1H3
InChIKeyNEBGXUOMRXAUII-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bromo-5-fluorophenyl)-2-methylbutanal
CID 64664097
2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 174622825
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
CID 143282104
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
CID 114043605
2-(3-aminobutyl)-4-(trifluoromethyl)aniline
CID 105490665
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene
CID 164866860
N-[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]butan-2-yl]-N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 145448262
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
4-(3-bromothiophen-2-yl)-2-methylbutanal
CID 64665783
1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxy-N,2-dimethylbutan-1-amine
CID 105044648

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal?
The IUPAC name of (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal (CID 125491578) is (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal.
What is the SMILES notation for (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal?
The canonical SMILES for (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal is CC(C=O)CCc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal?
The InChIKey is NEBGXUOMRXAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O/c1-8(7-17)2-3-9-6-10(12(14,15)16)4-5-11(9)13/h4-8H,2-3H2,1H3.
What are the key properties of (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal?
(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal has a molecular weight of 309.12 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal is sourced from PubChem (CID 125491578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).