N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide

C12H12F3NO2 — CID 129412242

IUPACN-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide
SMILESCC(=O)N[C@H](CC(F)(F)F)c1cccc(C=O)c1
InChIInChI=1S/C12H12F3NO2/c1-8(18)16-11(6-12(13,14)15)10-4-2-3-9(5-10)7-17/h2-5,7,11H,6H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyXURAGQLYENHGGG-LLVKDONJSA-N
MW259.23 g/mol
LogP2.63
Rot. Bonds4

About N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide

N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide (PubChem CID 129412242) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide
PubChem CID129412242
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC NameN-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide
SMILESCC(=O)N[C@H](CC(F)(F)F)c1cccc(C=O)c1
InChIInChI=1S/C12H12F3NO2/c1-8(18)16-11(6-12(13,14)15)10-4-2-3-9(5-10)7-17/h2-5,7,11H,6H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyXURAGQLYENHGGG-LLVKDONJSA-N
XLogP2.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)-3,3,3-trifluoropropyl]acetamide
CID 139194092
N-[(1R)-3,3,3-trifluoro-1-(4-methylphenyl)propyl]acetamide
CID 129412239
N-[(1R)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]acetamide
CID 129412209
N-[(1R)-1-(2,6-dichlorophenyl)-3,3,3-trifluoropropyl]acetamide
CID 124640511
3-(1-fluoroethyl)benzaldehyde
CID 83856182
N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 122155992
N-[(2R)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589497
N-[(2S)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589498
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 89324001
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide?
The IUPAC name of N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide (CID 129412242) is N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide.
What is the SMILES notation for N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide?
The canonical SMILES for N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide is CC(=O)N[C@H](CC(F)(F)F)c1cccc(C=O)c1.
What is the InChIKey of N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide?
The InChIKey is XURAGQLYENHGGG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8(18)16-11(6-12(13,14)15)10-4-2-3-9(5-10)7-17/h2-5,7,11H,6H2,1H3,(H,16,18)/t11-/m1/s1.
What are the key properties of N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide?
N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide has a molecular weight of 259.23 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3,3,3-trifluoro-1-(3-formylphenyl)propyl]acetamide is sourced from PubChem (CID 129412242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).