1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol

C9H8F5NO2 — CID 43607843

IUPAC1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
SMILESNCC(O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5NO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-3(16)1-15/h3,16H,1-2,15H2
InChIKeyQCFNBWDPNSQZRK-UHFFFAOYSA-N
MW257.16 g/mol
LogP1.08
Rot. Bonds4

About 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol

1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol (PubChem CID 43607843) has the molecular formula C9H8F5NO2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
PubChem CID43607843
Molecular FormulaC9H8F5NO2
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
SMILESNCC(O)COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5NO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-3(16)1-15/h3,16H,1-2,15H2
InChIKeyQCFNBWDPNSQZRK-UHFFFAOYSA-N
XLogP1.08
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol?
The IUPAC name of 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol (CID 43607843) is 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol?
The canonical SMILES for 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol is NCC(O)COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol?
The InChIKey is QCFNBWDPNSQZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5NO2/c10-4-5(11)7(13)9(8(14)6(4)12)17-2-3(16)1-15/h3,16H,1-2,15H2.
What are the key properties of 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol?
1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol has a molecular weight of 257.16 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol is sourced from PubChem (CID 43607843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).