3-fluoro-N-hex-5-ynyl-4-methylbenzamide

C14H16FNO — CID 103757933

IUPAC3-fluoro-N-hex-5-ynyl-4-methylbenzamide
SMILESC#CCCCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C14H16FNO/c1-3-4-5-6-9-16-14(17)12-8-7-11(2)13(15)10-12/h1,7-8,10H,4-6,9H2,2H3,(H,16,17)
InChIKeyMLOXYFMZWMABBH-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.67
Rot. Bonds5

About 3-fluoro-N-hex-5-ynyl-4-methylbenzamide

3-fluoro-N-hex-5-ynyl-4-methylbenzamide (PubChem CID 103757933) has the molecular formula C14H16FNO and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-fluoro-N-hex-5-ynyl-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-hex-5-ynyl-4-methylbenzamide
PubChem CID103757933
Molecular FormulaC14H16FNO
Molecular Weight233.29 g/mol
Exact Mass233.12
IUPAC Name3-fluoro-N-hex-5-ynyl-4-methylbenzamide
SMILESC#CCCCCNC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C14H16FNO/c1-3-4-5-6-9-16-14(17)12-8-7-11(2)13(15)10-12/h1,7-8,10H,4-6,9H2,2H3,(H,16,17)
InChIKeyMLOXYFMZWMABBH-UHFFFAOYSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-hex-5-ynyl-4-methoxybenzamide
CID 113256108
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
N-hex-5-ynyl-3-methoxy-4-methylbenzamide
CID 103757934
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
3,4,5-trifluoro-N-pent-4-ynylbenzamide
CID 103708893
4-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
N-hex-5-ynyl-3,4-dimethoxybenzamide
CID 113256083
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-hex-5-ynyl-4-(trifluoromethyl)benzamide
CID 103758068
1-(3-fluoro-4-methylphenyl)pent-4-yn-1-one
CID 63656892

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-hex-5-ynyl-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-hex-5-ynyl-4-methylbenzamide (CID 103757933) is 3-fluoro-N-hex-5-ynyl-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-hex-5-ynyl-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-hex-5-ynyl-4-methylbenzamide is C#CCCCCNC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 3-fluoro-N-hex-5-ynyl-4-methylbenzamide?
The InChIKey is MLOXYFMZWMABBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO/c1-3-4-5-6-9-16-14(17)12-8-7-11(2)13(15)10-12/h1,7-8,10H,4-6,9H2,2H3,(H,16,17).
What are the key properties of 3-fluoro-N-hex-5-ynyl-4-methylbenzamide?
3-fluoro-N-hex-5-ynyl-4-methylbenzamide has a molecular weight of 233.29 g/mol, XLogP of 2.67, 5 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-ynyl-4-methylbenzamide is sourced from PubChem (CID 103757933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).