3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid

C14H18F3NO2 — CID 115514606

IUPAC3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
SMILESCc1ccc(N(CCCC(F)(F)F)CCC(=O)O)cc1
InChIInChI=1S/C14H18F3NO2/c1-11-3-5-12(6-4-11)18(10-7-13(19)20)9-2-8-14(15,16)17/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyUFBDGGCGMXBPQJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.62
Rot. Bonds7

About 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid

3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid (PubChem CID 115514606) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
PubChem CID115514606
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
SMILESCc1ccc(N(CCCC(F)(F)F)CCC(=O)O)cc1
InChIInChI=1S/C14H18F3NO2/c1-11-3-5-12(6-4-11)18(10-7-13(19)20)9-2-8-14(15,16)17/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyUFBDGGCGMXBPQJ-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid
CID 103410820
3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
CID 65253688
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[N-[3-(dimethylamino)propyl]-4-fluoroanilino]propanoic acid
CID 82319968
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
CID 58480980
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid?
The IUPAC name of 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid (CID 115514606) is 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid is Cc1ccc(N(CCCC(F)(F)F)CCC(=O)O)cc1.
What is the InChIKey of 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid?
The InChIKey is UFBDGGCGMXBPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-11-3-5-12(6-4-11)18(10-7-13(19)20)9-2-8-14(15,16)17/h3-6H,2,7-10H2,1H3,(H,19,20).
What are the key properties of 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid?
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid is sourced from PubChem (CID 115514606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).