2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide

C14H14F3NO3 — CID 63320537

IUPAC2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(CO)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-6-18-13(20)9(2)21-12-5-4-10(8-19)7-11(12)14(15,16)17/h1,4-5,7,9,19H,6,8H2,2H3,(H,18,20)
InChIKeyYKUPFRLTDUCWHF-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.71
Rot. Bonds5

About 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide

2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide (PubChem CID 63320537) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide
PubChem CID63320537
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(CO)cc1C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-3-6-18-13(20)9(2)21-12-5-4-10(8-19)7-11(12)14(15,16)17/h1,4-5,7,9,19H,6,8H2,2H3,(H,18,20)
InChIKeyYKUPFRLTDUCWHF-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-N-ethylpropanamide
CID 63320637
2-[4-(aminomethyl)-2-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60878492
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
2-[4-amino-2-(trifluoromethyl)phenoxy]-N-propylpropanamide
CID 61388884
2-[4-(2-aminobutyl)-2-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 107693370
2-[2-fluoro-4-(hydroxymethyl)phenoxy]-N-(2-methylpropyl)propanamide
CID 107690685
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-ethylpropanamide
CID 63052140
2-[2-fluoro-4-(hydroxymethyl)phenoxy]-N-(3-methylbutyl)propanamide
CID 107690610
2-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-ynylpropanamide
CID 134038041
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 63368172

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide (CID 63320537) is 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc(CO)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide?
The InChIKey is YKUPFRLTDUCWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-3-6-18-13(20)9(2)21-12-5-4-10(8-19)7-11(12)14(15,16)17/h1,4-5,7,9,19H,6,8H2,2H3,(H,18,20).
What are the key properties of 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide?
2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide has a molecular weight of 301.26 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 63320537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).