4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid

C13H14F3NO2 — CID 170496649

IUPAC4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
SMILESCNCCC=Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-17-7-3-2-4-9-5-6-10(12(18)19)8-11(9)13(14,15)16/h2,4-6,8,17H,3,7H2,1H3,(H,18,19)
InChIKeyLNLSXLWGELUZRT-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.03
Rot. Bonds5

About 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid

4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 170496649) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
PubChem CID170496649
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid
SMILESCNCCC=Cc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-17-7-3-2-4-9-5-6-10(12(18)19)8-11(9)13(14,15)16/h2,4-6,8,17H,3,7H2,1H3,(H,18,19)
InChIKeyLNLSXLWGELUZRT-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.03
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

6-[4-(methylamino)but-1-enyl]naphthalene-2-carboxylic acid
CID 170496678
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
N-methyl-4-[2-methyl-3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496226
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-enyl]phenyl]ethanone
CID 170496577
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
2-(4-acetamidobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170489593
2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
CID 170496362
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
4,5-dimethoxy-2-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496648
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676
ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
CID 170496630

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid (CID 170496649) is 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid is CNCCC=Cc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is LNLSXLWGELUZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-17-7-3-2-4-9-5-6-10(12(18)19)8-11(9)13(14,15)16/h2,4-6,8,17H,3,7H2,1H3,(H,18,19).
What are the key properties of 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid?
4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 273.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)but-1-enyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170496649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).