N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide

C14H14F3NO2 — CID 154608853

IUPACN-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide
SMILESCCc1ccc(NC(=O)C(F)(F)F)c(C#CC(C)O)c1
InChIInChI=1S/C14H14F3NO2/c1-3-10-5-7-12(18-13(20)14(15,16)17)11(8-10)6-4-9(2)19/h5,7-9,19H,3H2,1-2H3,(H,18,20)
InChIKeyOXMKYAUKKOFCBK-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.48
Rot. Bonds2

About N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide

N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 154608853) has the molecular formula C14H14F3NO2 and a molecular weight of 285.27 g/mol. Its IUPAC name is N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID154608853
Molecular FormulaC14H14F3NO2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC NameN-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide
SMILESCCc1ccc(NC(=O)C(F)(F)F)c(C#CC(C)O)c1
InChIInChI=1S/C14H14F3NO2/c1-3-10-5-7-12(18-13(20)14(15,16)17)11(8-10)6-4-9(2)19/h5,7-9,19H,3H2,1-2H3,(H,18,20)
InChIKeyOXMKYAUKKOFCBK-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-ethyl-2-(3-hydroxybutyl)phenyl]-2,2,2-trifluoroacetamide
CID 154608807
2,2,2-trifluoro-N-[2-(3-hydroxypent-1-ynyl)phenyl]acetamide
CID 102474059
[(2S)-4-[5-ethyl-2-[(2,2,2-trifluoroacetyl)amino]phenyl]butan-2-yl] methanesulfonate
CID 154608833
2,2,2-trifluoro-N-[2-[3-hydroxy-3-(3-methylphenyl)prop-1-ynyl]phenyl]acetamide
CID 135053147
2,2,2-trifluoro-N-(2-prop-1-ynylphenyl)acetamide
CID 58838477
N-[4-ethyl-2-(2,2,2-trifluoroacetyl)phenyl]-2-(hydroxyamino)acetamide
CID 142031001
2,2,2-trifluoro-N-[4-(hydroxymethyl)-2-iodophenyl]acetamide
CID 15953168
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 17334885
2,2,2-trifluoro-N-[4-(3-hydroxypropyl)-2-methylphenyl]acetamide
CID 88881817
N-[2-amino-4-(cyanomethyl)phenyl]-2,2,2-trifluoroacetamide
CID 143862518
N-[4-(2-chloroethyl)-2-ethoxyphenyl]-2,2,2-trifluoroacetamide
CID 82260559
2,2,2-trifluoro-N-[4-(2-hydroxyethyl)-2-iodophenyl]acetamide
CID 24795536

Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide (CID 154608853) is N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide is CCc1ccc(NC(=O)C(F)(F)F)c(C#CC(C)O)c1.
What is the InChIKey of N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is OXMKYAUKKOFCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-3-10-5-7-12(18-13(20)14(15,16)17)11(8-10)6-4-9(2)19/h5,7-9,19H,3H2,1-2H3,(H,18,20).
What are the key properties of N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 285.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-2-(3-hydroxybut-1-ynyl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 154608853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).