4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid

C28H44F3NO4 — CID 18319046

IUPAC4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
SMILESCCCCCCCCCCCCN(CCCC(=O)O)CCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H44F3NO4/c1-2-3-4-5-6-7-8-9-10-11-20-32(21-12-13-27(34)35)22-23-36-25-17-14-24(15-18-25)16-19-26(33)28(29,30)31/h14-15,17-18H,2-13,16,19-23H2,1H3,(H,34,35)
InChIKeyNGBJLMBQZGJWIC-UHFFFAOYSA-N
MW515.66 g/mol
LogP7.22
Rot. Bonds22

About 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid

4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid (PubChem CID 18319046) has the molecular formula C28H44F3NO4 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
PubChem CID18319046
Molecular FormulaC28H44F3NO4
Molecular Weight515.66 g/mol
Exact Mass515.32
IUPAC Name4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
SMILESCCCCCCCCCCCCN(CCCC(=O)O)CCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C28H44F3NO4/c1-2-3-4-5-6-7-8-9-10-11-20-32(21-12-13-27(34)35)22-23-36-25-17-14-24(15-18-25)16-19-26(33)28(29,30)31/h14-15,17-18H,2-13,16,19-23H2,1H3,(H,34,35)
InChIKeyNGBJLMBQZGJWIC-UHFFFAOYSA-N
XLogP7.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
ethyl 3-[dodecyl-[2-[4-(4,4,4-trifluoro-3-hydroxybutyl)phenoxy]ethyl]amino]propanoate
CID 86757126
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-butylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one;ethane
CID 90866728
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
CID 12760487
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019

Frequently Asked Questions

What is the IUPAC name of 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid?
The IUPAC name of 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid (CID 18319046) is 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid.
What is the SMILES notation for 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid?
The canonical SMILES for 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid is CCCCCCCCCCCCN(CCCC(=O)O)CCOc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid?
The InChIKey is NGBJLMBQZGJWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F3NO4/c1-2-3-4-5-6-7-8-9-10-11-20-32(21-12-13-27(34)35)22-23-36-25-17-14-24(15-18-25)16-19-26(33)28(29,30)31/h14-15,17-18H,2-13,16,19-23H2,1H3,(H,34,35).
What are the key properties of 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid?
4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid has a molecular weight of 515.66 g/mol, XLogP of 7.22, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid is sourced from PubChem (CID 18319046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).