N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide

C13H11F4NO — CID 146101915

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F4NO/c1-3-4-12(19)18(2)8-9-5-10(13(15,16)17)7-11(14)6-9/h5-7H,8H2,1-2H3
InChIKeyHDENRVFZYZRUOP-UHFFFAOYSA-N
MW273.23 g/mol
LogP2.83
Rot. Bonds2

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide (PubChem CID 146101915) has the molecular formula C13H11F4NO and a molecular weight of 273.23 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide
PubChem CID146101915
Molecular FormulaC13H11F4NO
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F4NO/c1-3-4-12(19)18(2)8-9-5-10(13(15,16)17)7-11(14)6-9/h5-7H,8H2,1-2H3
InChIKeyHDENRVFZYZRUOP-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
CID 70064729
1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropan-2-ol
CID 91657147
2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-N,N-dimethylacetamide
CID 115282718
2-(dimethylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 170896141
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-ynamide
CID 146083494
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxa-8-azaspiro[3.5]nonane-7-carboxamide
CID 166314835
(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(R)-methylsulfinyl]phenyl]ethanamine
CID 97160619
(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 97160617
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
CID 87734830
2-[cyclopropylmethyl-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 115351288
N-[(3,5-difluorophenyl)methyl]-N-methyl-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 143468788

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide (CID 146101915) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide is CC#CC(=O)N(C)Cc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide?
The InChIKey is HDENRVFZYZRUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO/c1-3-4-12(19)18(2)8-9-5-10(13(15,16)17)7-11(14)6-9/h5-7H,8H2,1-2H3.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide has a molecular weight of 273.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methylbut-2-ynamide is sourced from PubChem (CID 146101915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).