(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal

C11H8F6O — CID 46201312

IUPAC(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal
SMILESO=C[C@H](Cc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H8F6O/c12-10(13,14)8-3-1-7(2-4-8)5-9(6-18)11(15,16)17/h1-4,6,9H,5H2/t9-/m0/s1
InChIKeyCKFBPGUHKDZYBV-VIFPVBQESA-N
MW270.17 g/mol
LogP3.63
Rot. Bonds3

About (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal

(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal (PubChem CID 46201312) has the molecular formula C11H8F6O and a molecular weight of 270.17 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal
PubChem CID46201312
Molecular FormulaC11H8F6O
Molecular Weight270.17 g/mol
Exact Mass270.05
IUPAC Name(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal
SMILESO=C[C@H](Cc1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H8F6O/c12-10(13,14)8-3-1-7(2-4-8)5-9(6-18)11(15,16)17/h1-4,6,9H,5H2/t9-/m0/s1
InChIKeyCKFBPGUHKDZYBV-VIFPVBQESA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal 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

2-[(4-chlorophenyl)methyl]-3,3,3-trifluoropropanal
CID 115041825
3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
CID 115029432
2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
3,3-dimethyl-2-[(4-phenylphenyl)methyl]butanal;ethane;formamide
CID 177324833
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
dimethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]stibane
CID 87141209
2,2-difluoro-2-[4-(2-methylpropyl)phenyl]acetaldehyde
CID 105465847
2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal
CID 170782869
(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-amine
CID 146224491
2-methyl-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 55083992
4-methyl-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-amine
CID 105004659

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal?
The IUPAC name of (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal (CID 46201312) is (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal is O=C[C@H](Cc1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal?
The InChIKey is CKFBPGUHKDZYBV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8F6O/c12-10(13,14)8-3-1-7(2-4-8)5-9(6-18)11(15,16)17/h1-4,6,9H,5H2/t9-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal?
(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal has a molecular weight of 270.17 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal is sourced from PubChem (CID 46201312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).