4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

C27H44F3NO2 — CID 18319054

IUPAC4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESCCCCCCCCCCCCN(CCC)CCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H44F3NO2/c1-3-5-6-7-8-9-10-11-12-13-21-31(20-4-2)22-23-33-25-17-14-24(15-18-25)16-19-26(32)27(28,29)30/h14-15,17-18H,3-13,16,19-23H2,1-2H3
InChIKeyIQPWCRFDQGJHMA-UHFFFAOYSA-N
MW471.65 g/mol
LogP7.76
Rot. Bonds20

About 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 18319054) has the molecular formula C27H44F3NO2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
PubChem CID18319054
Molecular FormulaC27H44F3NO2
Molecular Weight471.65 g/mol
Exact Mass471.33
IUPAC Name4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESCCCCCCCCCCCCN(CCC)CCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H44F3NO2/c1-3-5-6-7-8-9-10-11-12-13-21-31(20-4-2)22-23-33-25-17-14-24(15-18-25)16-19-26(32)27(28,29)30/h14-15,17-18H,3-13,16,19-23H2,1-2H3
InChIKeyIQPWCRFDQGJHMA-UHFFFAOYSA-N
XLogP7.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[dodecyl-[2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl]amino]butanoic acid
CID 18319046
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
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
CID 12760487
methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate
CID 22949959
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
1-ethyl-4-hexoxybenzene;2-[2-hydroxyethyl(propyl)amino]ethanol
CID 143268101
2-[(2-amino-2-oxoethyl)-[2-(4-pentylphenoxy)ethyl]amino]acetamide;2,2,2-trifluoroacetaldehyde
CID 123234785
4-(4-pentoxyphenyl)butan-2-one
CID 19885189

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (CID 18319054) is 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is CCCCCCCCCCCCN(CCC)CCOc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is IQPWCRFDQGJHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F3NO2/c1-3-5-6-7-8-9-10-11-12-13-21-31(20-4-2)22-23-33-25-17-14-24(15-18-25)16-19-26(32)27(28,29)30/h14-15,17-18H,3-13,16,19-23H2,1-2H3.
What are the key properties of 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 471.65 g/mol, XLogP of 7.76, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 18319054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).