1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol

C22H28ClF3N2O2 — CID 22164912

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol
SMILESNc1c(Cl)cc(C(O)CNCCCCCOCCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H28ClF3N2O2/c23-19-14-17(13-18(21(19)27)22(24,25)26)20(29)15-28-10-5-2-6-11-30-12-9-16-7-3-1-4-8-16/h1,3-4,7-8,13-14,20,28-29H,2,5-6,9-12,15,27H2
InChIKeyBYWIOCSVZDRNDP-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.99
Rot. Bonds12

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol (PubChem CID 22164912) has the molecular formula C22H28ClF3N2O2 and a molecular weight of 444.93 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol
PubChem CID22164912
Molecular FormulaC22H28ClF3N2O2
Molecular Weight444.93 g/mol
Exact Mass444.18
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol
SMILESNc1c(Cl)cc(C(O)CNCCCCCOCCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H28ClF3N2O2/c23-19-14-17(13-18(21(19)27)22(24,25)26)20(29)15-28-10-5-2-6-11-30-12-9-16-7-3-1-4-8-16/h1,3-4,7-8,13-14,20,28-29H,2,5-6,9-12,15,27H2
InChIKeyBYWIOCSVZDRNDP-UHFFFAOYSA-N
XLogP4.99
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol (CID 22164912) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol is Nc1c(Cl)cc(C(O)CNCCCCCOCCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol?
The InChIKey is BYWIOCSVZDRNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N2O2/c23-19-14-17(13-18(21(19)27)22(24,25)26)20(29)15-28-10-5-2-6-11-30-12-9-16-7-3-1-4-8-16/h1,3-4,7-8,13-14,20,28-29H,2,5-6,9-12,15,27H2.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol has a molecular weight of 444.93 g/mol, XLogP of 4.99, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[5-(2-phenylethoxy)pentylamino]ethanol is sourced from PubChem (CID 22164912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).