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

C13H14F3NO — CID 170496577

IUPAC2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
SMILESCNCCC=Cc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO/c1-17-8-3-2-5-10-6-4-7-11(9-10)12(18)13(14,15)16/h2,4-7,9,17H,3,8H2,1H3
InChIKeyPVDQSVDEWDVXGU-UHFFFAOYSA-N
MW257.26 g/mol
LogP3.05
Rot. Bonds5

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

2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone (PubChem CID 170496577) has the molecular formula C13H14F3NO and a molecular weight of 257.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
PubChem CID170496577
Molecular FormulaC13H14F3NO
Molecular Weight257.26 g/mol
Exact Mass257.10
IUPAC Name2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
SMILESCNCCC=Cc1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO/c1-17-8-3-2-5-10-6-4-7-11(9-10)12(18)13(14,15)16/h2,4-7,9,17H,3,8H2,1H3
InChIKeyPVDQSVDEWDVXGU-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-bromoprop-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 169476265
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
1-[3-(4-azidobut-1-enyl)phenyl]-2,2,2-trifluoroethanone
CID 170486104
3-[4-(methylamino)but-1-enyl]benzenecarbothioamide
CID 170495747
N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 79591557
methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
CID 170496282
3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enenitrile
CID 169484183
6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
CID 170496678
N-methyl-4-(3-trimethylsilylphenyl)but-3-en-1-amine
CID 170495970
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
CID 170496649
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
(E)-N-methyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546325

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone (CID 170496577) is 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]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-enyl]phenyl]ethanone?
The InChIKey is PVDQSVDEWDVXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-17-8-3-2-5-10-6-4-7-11(9-10)12(18)13(14,15)16/h2,4-7,9,17H,3,8H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone?
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone has a molecular weight of 257.26 g/mol, XLogP of 3.05, 5 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-enyl]phenyl]ethanone is sourced from PubChem (CID 170496577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).