3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide

C13H14FNO2 — CID 103579091

IUPAC3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H14FNO2/c1-4-10(5-2)15-13(16)9-6-7-12(17-3)11(14)8-9/h1,6-8,10H,5H2,2-3H3,(H,15,16)
InChIKeyGKHKGLARZWTMJQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.98
Rot. Bonds4

About 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide

3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide (PubChem CID 103579091) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide
PubChem CID103579091
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H14FNO2/c1-4-10(5-2)15-13(16)9-6-7-12(17-3)11(14)8-9/h1,6-8,10H,5H2,2-3H3,(H,15,16)
InChIKeyGKHKGLARZWTMJQ-UHFFFAOYSA-N
XLogP1.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.98
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

4-amino-3-methoxy-N-pent-1-yn-3-ylbenzamide
CID 114160322
3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916
N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 113496391
N-(3-ethylpent-1-yn-3-yl)-3-fluoro-4-methoxybenzamide
CID 18165932
2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
CID 103579049
3-fluoro-4-methoxy-N-[(1R)-1-(4-methoxyphenyl)propyl]benzamide
CID 27853735
3-fluoro-4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51199371
N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 76977862
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-fluoro-4-methoxybenzamide
CID 58343292
3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598
(2R)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926690

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide (CID 103579091) is 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide?
The InChIKey is GKHKGLARZWTMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-4-10(5-2)15-13(16)9-6-7-12(17-3)11(14)8-9/h1,6-8,10H,5H2,2-3H3,(H,15,16).
What are the key properties of 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide?
3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide has a molecular weight of 235.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 103579091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).