2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide

C13H14FNO — CID 103579381

IUPAC2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H14FNO/c1-4-10(5-2)15-13(16)11-8-9(3)6-7-12(11)14/h1,6-8,10H,5H2,2-3H3,(H,15,16)
InChIKeyBLSCUPTYWHZMJC-UHFFFAOYSA-N
MW219.26 g/mol
LogP2.28
Rot. Bonds3

About 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide

2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide (PubChem CID 103579381) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
PubChem CID103579381
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H14FNO/c1-4-10(5-2)15-13(16)11-8-9(3)6-7-12(11)14/h1,6-8,10H,5H2,2-3H3,(H,15,16)
InChIKeyBLSCUPTYWHZMJC-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 52.28
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

2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylbenzamide
CID 103919965
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
N-(3-ethylpentan-2-yl)-2-fluoro-5-methylbenzamide
CID 55260574
2-fluoro-5-methyl-N-(3-methylpentan-2-yl)benzamide
CID 62513013
2-amino-4,5-difluoro-N-pent-1-yn-3-ylbenzamide
CID 106223425
5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921
2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
CID 103579485
2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide
CID 106229815
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide
CID 62509807
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide (CID 103579381) is 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1cc(C)ccc1F.
What is the InChIKey of 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide?
The InChIKey is BLSCUPTYWHZMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-4-10(5-2)15-13(16)11-8-9(3)6-7-12(11)14/h1,6-8,10H,5H2,2-3H3,(H,15,16).
What are the key properties of 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide?
2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide has a molecular weight of 219.26 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 103579381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).