2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone

C13H12F3NO — CID 170465149

IUPAC2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
SMILESCNCCC#Cc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO/c1-17-8-3-2-5-10-6-4-7-11(9-10)12(18)13(14,15)16/h4,6-7,9,17H,3,8H2,1H3
InChIKeyJNDLFFDZTZPUTC-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.39
Rot. Bonds3

About 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone

2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone (PubChem CID 170465149) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
PubChem CID170465149
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
SMILESCNCCC#Cc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO/c1-17-8-3-2-5-10-6-4-7-11(9-10)12(18)13(14,15)16/h4,6-7,9,17H,3,8H2,1H3
InChIKeyJNDLFFDZTZPUTC-UHFFFAOYSA-N
XLogP2.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
3-fluoro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464556
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
3-chloro-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464553
3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
N-methyl-4-(3-propan-2-ylsulfonylphenyl)but-3-yn-1-amine
CID 170465135
3-methoxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464891

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone (CID 170465149) is 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone is CNCCC#Cc1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone?
The InChIKey is JNDLFFDZTZPUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-17-8-3-2-5-10-6-4-7-11(9-10)12(18)13(14,15)16/h4,6-7,9,17H,3,8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone?
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone has a molecular weight of 255.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone is sourced from PubChem (CID 170465149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).