N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid

C18H17F3N2O4 — CID 167966568

IUPACN-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid
SMILESCC#CC(=O)Nc1ccccc1CN(C)C(=O)C#CC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N2O2.C2HF3O2/c1-4-8-15(19)17-14-11-7-6-10-13(14)12-18(3)16(20)9-5-2;3-2(4,5)1(6)7/h6-7,10-11H,12H2,1-3H3,(H,17,19);(H,6,7)
InChIKeyFKTMRHFWXCGPBI-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.26
Rot. Bonds3

About N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid

N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid (PubChem CID 167966568) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid
PubChem CID167966568
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC NameN-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid
SMILESCC#CC(=O)Nc1ccccc1CN(C)C(=O)C#CC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N2O2.C2HF3O2/c1-4-8-15(19)17-14-11-7-6-10-13(14)12-18(3)16(20)9-5-2;3-2(4,5)1(6)7/h6-7,10-11H,12H2,1-3H3,(H,17,19);(H,6,7)
InChIKeyFKTMRHFWXCGPBI-UHFFFAOYSA-N
XLogP2.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropyl)phenyl]but-2-ynamide
CID 138539040
N-(2-aminophenyl)but-2-ynamide
CID 90330903
2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid
CID 62534943
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
N-[2-[(dimethylamino)methyl]phenyl]acetamide;ethane
CID 142252989
(E)-4-[2-[[acetyl(methyl)amino]methyl]anilino]-4-oxobut-2-enoic acid
CID 60941940
N-[(2-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 71419496
1-[[2-(but-2-ynoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 166403364
2-[(2-ethylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820218
2-cyano-N-[2-[(dimethylamino)methyl]phenyl]acetamide
CID 110470101
2-amino-N-[2-[(dimethylamino)methyl]phenyl]acetamide
CID 43695681
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-4-phenoxybenzamide
CID 39278128

Frequently Asked Questions

What is the IUPAC name of N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid (CID 167966568) is N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid is CC#CC(=O)Nc1ccccc1CN(C)C(=O)C#CC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid?
The InChIKey is FKTMRHFWXCGPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C2HF3O2/c1-4-8-15(19)17-14-11-7-6-10-13(14)12-18(3)16(20)9-5-2;3-2(4,5)1(6)7/h6-7,10-11H,12H2,1-3H3,(H,17,19);(H,6,7).
What are the key properties of N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid?
N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid has a molecular weight of 382.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[but-2-ynoyl(methyl)amino]methyl]phenyl]but-2-ynamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167966568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).