3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide

C12H13FN2O — CID 114416954

IUPAC3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide
SMILESC#CC(C)NCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C12H13FN2O/c1-3-8(2)15-7-10-6-9(12(14)16)4-5-11(10)13/h1,4-6,8,15H,7H2,2H3,(H2,14,16)
InChIKeyQJFZTVHENPNSRV-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.04
Rot. Bonds4

About 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide

3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide (PubChem CID 114416954) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide
PubChem CID114416954
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide
SMILESC#CC(C)NCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C12H13FN2O/c1-3-8(2)15-7-10-6-9(12(14)16)4-5-11(10)13/h1,4-6,8,15H,7H2,2H3,(H2,14,16)
InChIKeyQJFZTVHENPNSRV-UHFFFAOYSA-N
XLogP1.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-fluoro-3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 79249549
4-fluoro-3-[(pentan-2-ylamino)methyl]benzamide
CID 43199111
4-fluoro-3-[(1-methoxypropan-2-ylamino)methyl]benzamide
CID 43199134
4-fluoro-3-[(6-methylheptan-2-ylamino)methyl]benzamide
CID 61469454
4-fluoro-3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzamide
CID 81352971
3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
CID 64570943
4-fluoro-3-[[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]methyl]benzamide
CID 106388191
4-fluoro-3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzamide
CID 43567882
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide
CID 113484065

Frequently Asked Questions

What is the IUPAC name of 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide?
The IUPAC name of 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide (CID 114416954) is 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide is C#CC(C)NCc1cc(C(N)=O)ccc1F.
What is the InChIKey of 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide?
The InChIKey is QJFZTVHENPNSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-3-8(2)15-7-10-6-9(12(14)16)4-5-11(10)13/h1,4-6,8,15H,7H2,2H3,(H2,14,16).
What are the key properties of 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide?
3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide has a molecular weight of 220.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide is sourced from PubChem (CID 114416954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).