4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide

C13H16F3NO2 — CID 78786017

IUPAC4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCc1cccc(OCCCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-10-4-2-5-11(8-10)19-7-3-6-12(18)17-9-13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyIZHHBKGWYPQHKO-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.83
Rot. Bonds6

About 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide

4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 78786017) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID78786017
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
SMILESCc1cccc(OCCCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO2/c1-10-4-2-5-11(8-10)19-7-3-6-12(18)17-9-13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyIZHHBKGWYPQHKO-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

N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide
CID 104858238
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(3-methylphenoxy)butanamide
CID 134008156
4-(3-methylphenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 24584159
N-(6-hydroxyhexyl)-4-(3-methylphenoxy)butanamide
CID 103919173
N-(2-hydroxy-2-thiophen-3-ylpropyl)-4-(3-methylphenoxy)butanamide
CID 111451808
5-(3-methylphenoxy)-N-prop-2-ynylpentanamide
CID 60584237
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-[2-(diethylamino)ethyl]-4-(3-methylphenoxy)butanamide
CID 78782902
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
CID 66107103
3-(3,5-dimethylphenoxy)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 60545145
4-(3-methylphenoxy)butanoyl bromide
CID 21330549

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide (CID 78786017) is 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide is Cc1cccc(OCCCC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is IZHHBKGWYPQHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-10-4-2-5-11(8-10)19-7-3-6-12(18)17-9-13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide?
4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)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-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 78786017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).