2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide

C12H12F3NO3 — CID 118337551

IUPAC2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cc([C@H](C)NC(=O)C(F)(F)F)ccc1C=O
InChIInChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-4-9(6-17)10(5-8)19-2/h3-7H,1-2H3,(H,16,18)/t7-/m0/s1
InChIKeyNNVIGRRERAEOCG-ZETCQYMHSA-N
MW275.23 g/mol
LogP2.25
Rot. Bonds4

About 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide

2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide (PubChem CID 118337551) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide
PubChem CID118337551
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide
SMILESCOc1cc([C@H](C)NC(=O)C(F)(F)F)ccc1C=O
InChIInChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-4-9(6-17)10(5-8)19-2/h3-7H,1-2H3,(H,16,18)/t7-/m0/s1
InChIKeyNNVIGRRERAEOCG-ZETCQYMHSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide
CID 58838534
(2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate
CID 89330866
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
2,2,2-trifluoro-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 81387957
2,2,2-trifluoro-N-[1-(3-methoxy-5-methylphenyl)ethyl]acetamide
CID 118337236
2,2,2-trifluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 62490240
2,2,2-trifluoro-N-[1-(4-iodophenyl)ethyl]acetamide
CID 21035206
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 28560234
2,2,2-trifluoro-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 62729345
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 63664640
2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbutanamide
CID 79805617
2,2,2-trifluoro-N-[(1S)-1-[4-(3-methoxypropanoyl)phenyl]ethyl]acetamide
CID 135125596

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide (CID 118337551) is 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide is COc1cc([C@H](C)NC(=O)C(F)(F)F)ccc1C=O.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide?
The InChIKey is NNVIGRRERAEOCG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-7(16-11(18)12(13,14)15)8-3-4-9(6-17)10(5-8)19-2/h3-7H,1-2H3,(H,16,18)/t7-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide?
2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide has a molecular weight of 275.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 118337551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).