2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol

C24H40F3NO — CID 3058193

IUPAC2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C24H40F3NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-22-18-16-21(17-19-22)23(29)24(25,26)27/h16-19,23,28-29H,2-15,20H2,1H3
InChIKeyRRBUNOMPHPAMJW-UHFFFAOYSA-N
MW415.58 g/mol
LogP8.18
Rot. Bonds17

About 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol

2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol (PubChem CID 3058193) has the molecular formula C24H40F3NO and a molecular weight of 415.58 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol
PubChem CID3058193
Molecular FormulaC24H40F3NO
Molecular Weight415.58 g/mol
Exact Mass415.31
IUPAC Name2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(O)C(F)(F)F)cc1
InChIInChI=1S/C24H40F3NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-22-18-16-21(17-19-22)23(29)24(25,26)27/h16-19,23,28-29H,2-15,20H2,1H3
InChIKeyRRBUNOMPHPAMJW-UHFFFAOYSA-N
XLogP8.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 58.18
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol (CID 3058193) is 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol is CCCCCCCCCCCCCCCCNc1ccc(C(O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol?
The InChIKey is RRBUNOMPHPAMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F3NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-22-18-16-21(17-19-22)23(29)24(25,26)27/h16-19,23,28-29H,2-15,20H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol?
2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol has a molecular weight of 415.58 g/mol, XLogP of 8.18, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(hexadecylamino)phenyl]ethanol is sourced from PubChem (CID 3058193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).