2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine

C22H36F3NO — CID 22091483

IUPAC2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine
SMILESCCCCCCCCCCCOCCNCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H36F3NO/c1-2-3-4-5-6-7-8-9-10-17-27-18-16-26-15-14-20-12-11-13-21(19-20)22(23,24)25/h11-13,19,26H,2-10,14-18H2,1H3
InChIKeyNIXMLISTELHMND-UHFFFAOYSA-N
MW387.53 g/mol
LogP6.38
Rot. Bonds16

About 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine

2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine (PubChem CID 22091483) has the molecular formula C22H36F3NO and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine
PubChem CID22091483
Molecular FormulaC22H36F3NO
Molecular Weight387.53 g/mol
Exact Mass387.27
IUPAC Name2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine
SMILESCCCCCCCCCCCOCCNCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H36F3NO/c1-2-3-4-5-6-7-8-9-10-17-27-18-16-26-15-14-20-12-11-13-21(19-20)22(23,24)25/h11-13,19,26H,2-10,14-18H2,1H3
InChIKeyNIXMLISTELHMND-UHFFFAOYSA-N
XLogP6.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine (CID 22091483) is 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine is CCCCCCCCCCCOCCNCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine?
The InChIKey is NIXMLISTELHMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F3NO/c1-2-3-4-5-6-7-8-9-10-17-27-18-16-26-15-14-20-12-11-13-21(19-20)22(23,24)25/h11-13,19,26H,2-10,14-18H2,1H3.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine?
2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine has a molecular weight of 387.53 g/mol, XLogP of 6.38, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-N-(2-undecoxyethyl)ethanamine is sourced from PubChem (CID 22091483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).