N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide

C13H13F4NO — CID 170489174

IUPACN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H13F4NO/c1-9(19)18-8-3-2-5-10-6-4-7-11(12(10)14)13(15,16)17/h2,4-7H,3,8H2,1H3,(H,18,19)
InChIKeyHMCNUCKBVOVRDG-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.38
Rot. Bonds4

About N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide

N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide (PubChem CID 170489174) has the molecular formula C13H13F4NO and a molecular weight of 275.25 g/mol. Its IUPAC name is N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
PubChem CID170489174
Molecular FormulaC13H13F4NO
Molecular Weight275.25 g/mol
Exact Mass275.09
IUPAC NameN-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C13H13F4NO/c1-9(19)18-8-3-2-5-10-6-4-7-11(12(10)14)13(15,16)17/h2,4-7H,3,8H2,1H3,(H,18,19)
InChIKeyHMCNUCKBVOVRDG-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489560
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487411
4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ene-1-thiol
CID 170478823
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489158
N-[4-[6-(trifluoromethyl)-2-pyridinyl]but-3-enyl]acetamide
CID 170489056
N-[3-[2-chloro-3-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466678
N-[4-(2-ethenylphenyl)but-3-enyl]acetamide
CID 170488202
N-[4-(3-amino-2-hydroxyphenyl)but-3-enyl]acetamide
CID 170488443
N-[4-[2-hydroxy-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489234
N-(4-quinolin-8-ylbut-3-enyl)acetamide
CID 170488863
N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide
CID 170489798

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide (CID 170489174) is N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1cccc(C(F)(F)F)c1F.
What is the InChIKey of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide?
The InChIKey is HMCNUCKBVOVRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO/c1-9(19)18-8-3-2-5-10-6-4-7-11(12(10)14)13(15,16)17/h2,4-7H,3,8H2,1H3,(H,18,19).
What are the key properties of N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide?
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide has a molecular weight of 275.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170489174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).