N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide

C14H14F3NO3 — CID 107483927

IUPACN-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESO=C(c1ccc(F)cc1C#CCO)N(CCO)CC(F)F
InChIInChI=1S/C14H14F3NO3/c15-11-3-4-12(10(8-11)2-1-6-19)14(21)18(5-7-20)9-13(16)17/h3-4,8,13,19-20H,5-7,9H2
InChIKeyYYDJJFKJNFZQTG-UHFFFAOYSA-N
MW301.26 g/mol
LogP0.87
Rot. Bonds5

About N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide

N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 107483927) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID107483927
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC NameN-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide
SMILESO=C(c1ccc(F)cc1C#CCO)N(CCO)CC(F)F
InChIInChI=1S/C14H14F3NO3/c15-11-3-4-12(10(8-11)2-1-6-19)14(21)18(5-7-20)9-13(16)17/h3-4,8,13,19-20H,5-7,9H2
InChIKeyYYDJJFKJNFZQTG-UHFFFAOYSA-N
XLogP0.87
TPSA60.77 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 ≤ 50.87
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

N-ethyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzamide
CID 60821605
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 102868031
5-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 61425692
N-ethyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61450166
2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61234146
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-fluorobenzamide
CID 107491527
N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzamide
CID 79482908
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 63699667
N-(2,2-difluoroethyl)-2,3-difluoro-N-(2-hydroxyethyl)pyridine-4-carboxamide
CID 107479235
2,4-dichloro-N-(2,2-difluoroethyl)-5-fluoro-N-(2-hydroxyethyl)benzamide
CID 107483219
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methylbutan-2-yl)benzamide
CID 54921677

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide (CID 107483927) is N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide is O=C(c1ccc(F)cc1C#CCO)N(CCO)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is YYDJJFKJNFZQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c15-11-3-4-12(10(8-11)2-1-6-19)14(21)18(5-7-20)9-13(16)17/h3-4,8,13,19-20H,5-7,9H2.
What are the key properties of N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide?
N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 301.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 107483927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).