1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol

C9H9F4NO2 — CID 103289372

IUPAC1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol
SMILESNCC(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H9F4NO2/c10-5-1-6(11)8(13)9(7(5)12)16-3-4(15)2-14/h1,4,15H,2-3,14H2
InChIKeyCBTAZCHOQZCHTQ-UHFFFAOYSA-N
MW239.17 g/mol
LogP0.94
Rot. Bonds4

About 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol

1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol (PubChem CID 103289372) has the molecular formula C9H9F4NO2 and a molecular weight of 239.17 g/mol. Its IUPAC name is 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol
PubChem CID103289372
Molecular FormulaC9H9F4NO2
Molecular Weight239.17 g/mol
Exact Mass239.06
IUPAC Name1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol
SMILESNCC(O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C9H9F4NO2/c10-5-1-6(11)8(13)9(7(5)12)16-3-4(15)2-14/h1,4,15H,2-3,14H2
InChIKeyCBTAZCHOQZCHTQ-UHFFFAOYSA-N
XLogP0.94
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-phenoxypropan-2-ol
CID 2725073
1-Methylamino-3-phenoxy-propan-2-ol
CID 3148357
3-(4-Fluorophenoxy)propan-1-amine
CID 14025825
(E)-4-(3,4-difluorophenoxy)-3-fluorobut-2-en-1-amine
CID 42624093
2-(2,3,6-Trifluorophenoxy)ethanol
CID 2777944
1-(2-Fluorophenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 3550257
2-(2-Fluorophenoxy)ethanamine
CID 2106899
1-Amino-3-(4-fluorophenoxy)propan-2-ol
CID 16786306
1-Amino-3-phenoxypropan-2-ol hydrochloride
CID 2725072
2-{[2-(2-Fluorophenoxy)ethyl]amino}ethanol
CID 2263119
2-(4-Fluorophenoxy)ethanamine
CID 3135849
1-Amino-3-(2-methoxyphenoxy)propan-2-ol
CID 3095175

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol?
The IUPAC name of 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol (CID 103289372) is 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol?
The canonical SMILES for 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol is NCC(O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol?
The InChIKey is CBTAZCHOQZCHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO2/c10-5-1-6(11)8(13)9(7(5)12)16-3-4(15)2-14/h1,4,15H,2-3,14H2.
What are the key properties of 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol?
1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol has a molecular weight of 239.17 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,3,5,6-tetrafluorophenoxy)propan-2-ol is sourced from PubChem (CID 103289372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).