3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide

C14H16FNO — CID 115660003

IUPAC3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
SMILESC#CCC(CC)NC(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C14H16FNO/c1-4-6-13(5-2)16-14(17)11-7-10(3)8-12(15)9-11/h1,7-9,13H,5-6H2,2-3H3,(H,16,17)
InChIKeyHWMCDJCTEFTXLF-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.67
Rot. Bonds4

About 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide

3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide (PubChem CID 115660003) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
PubChem CID115660003
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide
SMILESC#CCC(CC)NC(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C14H16FNO/c1-4-6-13(5-2)16-14(17)11-7-10(3)8-12(15)9-11/h1,7-9,13H,5-6H2,2-3H3,(H,16,17)
InChIKeyHWMCDJCTEFTXLF-UHFFFAOYSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-yn-3-yl-3,5-dimethylbenzamide
CID 115647283
3-bromo-4-fluoro-N-hex-5-yn-3-ylbenzamide
CID 103707650
3-chloro-N-hex-5-yn-3-yl-4-methylbenzamide
CID 115647116
N-hex-5-yn-3-yl-4-propan-2-ylbenzamide
CID 115647299
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
3-fluoro-N-hex-5-yn-3-yl-4-nitrobenzamide
CID 113241245
4-(difluoromethoxy)-N-hex-5-yn-3-ylbenzamide
CID 113241242
2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide
CID 104580561
N-(1-cyanopropyl)-3,5-difluorobenzamide
CID 61119274
N-hex-5-yn-3-ylpyridazine-4-carboxamide
CID 115769387
6-fluoro-N-hex-5-yn-3-yl-1-benzothiophene-2-carboxamide
CID 115647228
6-bromo-N-hex-5-yn-3-ylnaphthalene-2-carboxamide
CID 115749088

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide?
The IUPAC name of 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide (CID 115660003) is 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide?
The canonical SMILES for 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide is C#CCC(CC)NC(=O)c1cc(C)cc(F)c1.
What is the InChIKey of 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide?
The InChIKey is HWMCDJCTEFTXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-4-6-13(5-2)16-14(17)11-7-10(3)8-12(15)9-11/h1,7-9,13H,5-6H2,2-3H3,(H,16,17).
What are the key properties of 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide?
3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide has a molecular weight of 233.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-hex-5-yn-3-yl-5-methylbenzamide is sourced from PubChem (CID 115660003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).