2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide

C17H20F3NO3 — CID 87082531

IUPAC2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide
SMILESCCCC(C)(O)C#Cc1cccc(OCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-3-8-16(2,23)9-7-13-5-4-6-14(12-13)24-11-10-21-15(22)17(18,19)20/h4-6,12,23H,3,8,10-11H2,1-2H3,(H,21,22)
InChIKeyKRMAOELMAWVBKA-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.65
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide

2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide (PubChem CID 87082531) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide
PubChem CID87082531
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide
SMILESCCCC(C)(O)C#Cc1cccc(OCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-3-8-16(2,23)9-7-13-5-4-6-14(12-13)24-11-10-21-15(22)17(18,19)20/h4-6,12,23H,3,8,10-11H2,1-2H3,(H,21,22)
InChIKeyKRMAOELMAWVBKA-UHFFFAOYSA-N
XLogP2.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;4-[2-[3-(2-aminoethoxy)phenyl]ethynyl]heptan-4-ol;hydride;methanol;oxido formate;2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-propylhex-1-ynyl)phenoxy]ethyl]acetamide
CID 158861225
5-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
CID 87082388
N-[2-(3-ethoxyphenoxy)ethyl]-2,2-dimethylpropanamide
CID 113100569
N-[2-(3-acetamidophenoxy)ethyl]-2-amino-2-methylpentanamide
CID 119776248
2-cyano-2-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 114291337
tert-butyl N-[2-[3-(3-phenylprop-1-ynyl)phenoxy]ethyl]carbamate
CID 66628798
N-[2-(3-aminophenoxy)ethyl]-2,2-dimethylbutanamide
CID 62679121
N-[2-(3-cyanophenoxy)ethyl]acetamide
CID 176934412
N-[2-[4-(aminomethyl)phenoxy]ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 156792793
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylpentanamide
CID 119746790
2-amino-2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 120589464
2-[3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]pent-4-ynamide
CID 141438615

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide (CID 87082531) is 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide is CCCC(C)(O)C#Cc1cccc(OCCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide?
The InChIKey is KRMAOELMAWVBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-3-8-16(2,23)9-7-13-5-4-6-14(12-13)24-11-10-21-15(22)17(18,19)20/h4-6,12,23H,3,8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide?
2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide has a molecular weight of 343.35 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-(3-hydroxy-3-methylhex-1-ynyl)phenoxy]ethyl]acetamide is sourced from PubChem (CID 87082531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).