4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide

C13H16F3NO2 — CID 122506545

IUPAC4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide
SMILESCOCCCC(=O)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-19-9-5-8-11(18)17-12(13(14,15)16)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3,(H,17,18)
InChIKeyPKFSQQCRUIDYOO-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.83
Rot. Bonds6

About 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide

4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide (PubChem CID 122506545) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide
PubChem CID122506545
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide
SMILESCOCCCC(=O)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-19-9-5-8-11(18)17-12(13(14,15)16)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3,(H,17,18)
InChIKeyPKFSQQCRUIDYOO-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]pentanamide
CID 52652867
N-[(1S)-2-hydroxy-1-phenylethyl]-5-methoxypentanamide
CID 110001835
2-acetamido-N-[2-oxo-2-[(2,2,2-trifluoro-1-phenylethyl)amino]ethyl]acetamide
CID 51094643
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
5-methoxy-1,1-diphenylpentan-2-one
CID 115601489
1-[2-(methoxymethyl)phenyl]-3-[(1S)-2,2,2-trifluoro-1-phenylethyl]urea
CID 95297580
(2S)-2-(3-methoxypropanoylamino)-2-phenylacetic acid
CID 93310108
N-(2-amino-2-phenylethyl)-5-methoxypentanamide;hydrochloride
CID 119528731
1-hydroxy-5-methoxy-1-phenylpentan-2-one
CID 103458057
5-amino-N-(2,2-dimethyl-1-phenylpropyl)hexanamide
CID 82848318
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
methyl 5-[[2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetyl]amino]pentanoate
CID 56794608

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide?
The IUPAC name of 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide (CID 122506545) is 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide.
What is the SMILES notation for 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide?
The canonical SMILES for 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide is COCCCC(=O)NC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide?
The InChIKey is PKFSQQCRUIDYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-19-9-5-8-11(18)17-12(13(14,15)16)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3,(H,17,18).
What are the key properties of 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide?
4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide has a molecular weight of 275.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)butanamide is sourced from PubChem (CID 122506545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).