N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide

C13H14F4N2O — CID 170489560

IUPACN-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C13H14F4N2O/c1-8(20)19-5-3-2-4-9-6-11(14)12(18)7-10(9)13(15,16)17/h2,4,6-7H,3,5,18H2,1H3,(H,19,20)
InChIKeyCKIRYCHRLJPMAR-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.97
Rot. Bonds4

About N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide

N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide (PubChem CID 170489560) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
PubChem CID170489560
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC NameN-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C13H14F4N2O/c1-8(20)19-5-3-2-4-9-6-11(14)12(18)7-10(9)13(15,16)17/h2,4,6-7H,3,5,18H2,1H3,(H,19,20)
InChIKeyCKIRYCHRLJPMAR-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489174
N-[4-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]but-3-enyl]acetamide
CID 170489798
N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
CID 170488686
N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]acetamide
CID 170488999
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489158
N-[4-(4-amino-2,5-dimethylphenyl)but-3-enyl]acetamide
CID 170488702
N-[4-(2-amino-3-chloro-5-fluorophenyl)but-3-enyl]acetamide
CID 170488718
N-[4-[2-hydroxy-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489234
N-[4-(2-amino-6-fluorophenyl)but-3-enyl]acetamide
CID 170488365
N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]acetamide
CID 170488656

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide?
The IUPAC name of N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide (CID 170489560) is N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide.
What is the SMILES notation for N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide?
The canonical SMILES for N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(F)c(N)cc1C(F)(F)F.
What is the InChIKey of N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide?
The InChIKey is CKIRYCHRLJPMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O/c1-8(20)19-5-3-2-4-9-6-11(14)12(18)7-10(9)13(15,16)17/h2,4,6-7H,3,5,18H2,1H3,(H,19,20).
What are the key properties of N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide?
N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide has a molecular weight of 290.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide is sourced from PubChem (CID 170489560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).