2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride

C12H12ClF8NO3 — CID 3053570

IUPAC2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
SMILESCl.NCC(O)c1cc(OC(F)(F)C(F)F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H11F8NO3.ClH/c13-9(14)11(17,18)23-6-1-5(8(22)4-21)2-7(3-6)24-12(19,20)10(15)16;/h1-3,8-10,22H,4,21H2;1H
InChIKeyRAZUZFVRWIZADB-UHFFFAOYSA-N
MW405.67 g/mol
LogP3.57
Rot. Bonds8

About 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride

2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride (PubChem CID 3053570) has the molecular formula C12H12ClF8NO3 and a molecular weight of 405.67 g/mol. Its IUPAC name is 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
PubChem CID3053570
Molecular FormulaC12H12ClF8NO3
Molecular Weight405.67 g/mol
Exact Mass405.04
IUPAC Name2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
SMILESCl.NCC(O)c1cc(OC(F)(F)C(F)F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H11F8NO3.ClH/c13-9(14)11(17,18)23-6-1-5(8(22)4-21)2-7(3-6)24-12(19,20)10(15)16;/h1-3,8-10,22H,4,21H2;1H
InChIKeyRAZUZFVRWIZADB-UHFFFAOYSA-N
XLogP3.57
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.67
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride?
The IUPAC name of 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride (CID 3053570) is 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride.
What is the SMILES notation for 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride?
The canonical SMILES for 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride is Cl.NCC(O)c1cc(OC(F)(F)C(F)F)cc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride?
The InChIKey is RAZUZFVRWIZADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F8NO3.ClH/c13-9(14)11(17,18)23-6-1-5(8(22)4-21)2-7(3-6)24-12(19,20)10(15)16;/h1-3,8-10,22H,4,21H2;1H.
What are the key properties of 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride?
2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride has a molecular weight of 405.67 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride is sourced from PubChem (CID 3053570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).