2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid

C14H14F3NO3 — CID 170489593

IUPAC2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESCC(=O)NCCC=Cc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H14F3NO3/c1-9(19)18-7-3-2-4-10-5-6-11(14(15,16)17)8-12(10)13(20)21/h2,4-6,8H,3,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyIRTLIUZZECTTDA-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.94
Rot. Bonds5

About 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid

2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 170489593) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
PubChem CID170489593
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
SMILESCC(=O)NCCC=Cc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H14F3NO3/c1-9(19)18-7-3-2-4-10-5-6-11(14(15,16)17)8-12(10)13(20)21/h2,4-6,8H,3,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyIRTLIUZZECTTDA-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466370
N-[4-[2-hydroxy-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489234
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046
N-[3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465937
5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170489183
3-(4-acetamidobut-1-enyl)-2-methylbenzoic acid
CID 170488958
N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465950
2-(4-hydroxybut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170477459
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489174
N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489158
N-[4-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489560
N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466076

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid (CID 170489593) is 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid is CC(=O)NCCC=Cc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is IRTLIUZZECTTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-9(19)18-7-3-2-4-10-5-6-11(14(15,16)17)8-12(10)13(20)21/h2,4-6,8H,3,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid?
2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170489593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).