N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide

C17H14F3NO3 — CID 110884423

IUPACN-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
SMILESC#Cc1cccc(NC(=O)CC(O)(c2ccc(C)o2)C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3/c1-3-12-5-4-6-13(9-12)21-15(22)10-16(23,17(18,19)20)14-8-7-11(2)24-14/h1,4-9,23H,10H2,2H3,(H,21,22)
InChIKeyOXGZTHKCADJKFE-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.35
Rot. Bonds4

About N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide

N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide (PubChem CID 110884423) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
PubChem CID110884423
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC NameN-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
SMILESC#Cc1cccc(NC(=O)CC(O)(c2ccc(C)o2)C(F)(F)F)c1
InChIInChI=1S/C17H14F3NO3/c1-3-12-5-4-6-13(9-12)21-15(22)10-16(23,17(18,19)20)14-8-7-11(2)24-14/h1,4-9,23H,10H2,2H3,(H,21,22)
InChIKeyOXGZTHKCADJKFE-UHFFFAOYSA-N
XLogP3.35
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.35
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

4,4,4-trifluoro-N-(4-fluorophenyl)-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
CID 110883224
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)-N-pentan-3-ylbutanamide
CID 110883212
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
4,4,4-trifluoro-3-hydroxy-N-(3-methylbutyl)-3-(5-methylfuran-2-yl)butanamide
CID 110883203
4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
CID 110883209
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
methyl 3-(furan-2-yl)-2-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoyl]amino]propanoate
CID 146148706
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea
CID 111473538
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The IUPAC name of N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide (CID 110884423) is N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide.
What is the SMILES notation for N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The canonical SMILES for N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide is C#Cc1cccc(NC(=O)CC(O)(c2ccc(C)o2)C(F)(F)F)c1.
What is the InChIKey of N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
The InChIKey is OXGZTHKCADJKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-3-12-5-4-6-13(9-12)21-15(22)10-16(23,17(18,19)20)14-8-7-11(2)24-14/h1,4-9,23H,10H2,2H3,(H,21,22).
What are the key properties of N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide?
N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide has a molecular weight of 337.30 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanamide is sourced from PubChem (CID 110884423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).