2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide

C14H16FNO2 — CID 54921810

IUPAC2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1cc(C#CCO)ccc1F
InChIInChI=1S/C14H16FNO2/c1-3-8-16(2)14(18)12-10-11(5-4-9-17)6-7-13(12)15/h6-7,10,17H,3,8-9H2,1-2H3
InChIKeySTEYMEHKWLCTKJ-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.65
Rot. Bonds3

About 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide

2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide (PubChem CID 54921810) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide
PubChem CID54921810
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide
SMILESCCCN(C)C(=O)c1cc(C#CCO)ccc1F
InChIInChI=1S/C14H16FNO2/c1-3-8-16(2)14(18)12-10-11(5-4-9-17)6-7-13(12)15/h6-7,10,17H,3,8-9H2,1-2H3
InChIKeySTEYMEHKWLCTKJ-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzamide
CID 60816909
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 79845719
N-[2-(dimethylamino)-2-oxoethyl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 60821001
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)benzamide
CID 54880306
N-butan-2-yl-2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 54921765
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 64517937
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
CID 60822103
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 82949591
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953
(4-ethylpiperazin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817559

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide?
The IUPAC name of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide (CID 54921810) is 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide.
What is the SMILES notation for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide?
The canonical SMILES for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide is CCCN(C)C(=O)c1cc(C#CCO)ccc1F.
What is the InChIKey of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide?
The InChIKey is STEYMEHKWLCTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-3-8-16(2)14(18)12-10-11(5-4-9-17)6-7-13(12)15/h6-7,10,17H,3,8-9H2,1-2H3.
What are the key properties of 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide?
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide has a molecular weight of 249.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide is sourced from PubChem (CID 54921810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).