2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide

C14H16F3NO4 — CID 58838534

IUPAC2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide
SMILESCOc1cc(C[C@@H](C)NC(=O)C(F)(F)F)c(OC)cc1C=O
InChIInChI=1S/C14H16F3NO4/c1-8(18-13(20)14(15,16)17)4-9-5-12(22-3)10(7-19)6-11(9)21-2/h5-8H,4H2,1-3H3,(H,18,20)/t8-/m1/s1
InChIKeyPXMISQOUEZGRTQ-MRVPVSSYSA-N
MW319.28 g/mol
LogP2.13
Rot. Bonds6

About 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide

2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide (PubChem CID 58838534) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide
PubChem CID58838534
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide
SMILESCOc1cc(C[C@@H](C)NC(=O)C(F)(F)F)c(OC)cc1C=O
InChIInChI=1S/C14H16F3NO4/c1-8(18-13(20)14(15,16)17)4-9-5-12(22-3)10(7-19)6-11(9)21-2/h5-8H,4H2,1-3H3,(H,18,20)/t8-/m1/s1
InChIKeyPXMISQOUEZGRTQ-MRVPVSSYSA-N
XLogP2.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2,5-dimethoxy-4-(2-methoxyethyl)phenyl]propan-2-yl]-2,2,2-trifluoroacetamide
CID 90952710
2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide
CID 118337551
N-[1-(4-ethenyl-2,6-dimethoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide
CID 171652309
4-(fluoromethyl)-2,5-dimethoxybenzaldehyde
CID 84668094
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
N-[1-(2,5-dimethoxyphenyl)propan-2-yl]-2,2,3,3,3-pentafluoropropanamide
CID 91727190
N-[2-(4-buta-1,3-dienyl-2,5-dimethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 171600045
2-amino-3,3,3-trifluoro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropanamide
CID 79792524
tert-butyl N-[1-(4-cyano-2,5-dimethoxyphenyl)propan-2-yl]carbamate
CID 165123500
2,2,2-trifluoro-N-[(2R)-1-[4-(methoxysulfamoyl)phenyl]propan-2-yl]acetamide
CID 141118212
4-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzaldehyde
CID 141409566
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide (CID 58838534) is 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide is COc1cc(C[C@@H](C)NC(=O)C(F)(F)F)c(OC)cc1C=O.
What is the InChIKey of 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide?
The InChIKey is PXMISQOUEZGRTQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-8(18-13(20)14(15,16)17)4-9-5-12(22-3)10(7-19)6-11(9)21-2/h5-8H,4H2,1-3H3,(H,18,20)/t8-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide?
2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide has a molecular weight of 319.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(2R)-1-(4-formyl-2,5-dimethoxyphenyl)propan-2-yl]acetamide is sourced from PubChem (CID 58838534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).