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

C10H10F5NO2 — CID 64814642

IUPAC1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol
SMILESNCC(O)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H10F5NO2/c11-5-6(12)8(14)10(9(15)7(5)13)18-2-1-4(17)3-16/h4,17H,1-3,16H2
InChIKeyWDEDZWQFUDPMPZ-UHFFFAOYSA-N
MW271.18 g/mol
LogP1.47
Rot. Bonds5

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

1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol (PubChem CID 64814642) has the molecular formula C10H10F5NO2 and a molecular weight of 271.18 g/mol. Its IUPAC name is 1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol.

Molecular Properties

Compound Name1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol
PubChem CID64814642
Molecular FormulaC10H10F5NO2
Molecular Weight271.18 g/mol
Exact Mass271.06
IUPAC Name1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol
SMILESNCC(O)CCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H10F5NO2/c11-5-6(12)8(14)10(9(15)7(5)13)18-2-1-4(17)3-16/h4,17H,1-3,16H2
InChIKeyWDEDZWQFUDPMPZ-UHFFFAOYSA-N
XLogP1.47
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 51.47
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-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol?
The IUPAC name of 1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol (CID 64814642) is 1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol.
What is the SMILES notation for 1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol?
The canonical SMILES for 1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol is NCC(O)CCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol?
The InChIKey is WDEDZWQFUDPMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5NO2/c11-5-6(12)8(14)10(9(15)7(5)13)18-2-1-4(17)3-16/h4,17H,1-3,16H2.
What are the key properties of 1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol?
1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol has a molecular weight of 271.18 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2,3,4,5,6-pentafluorophenoxy)butan-2-ol is sourced from PubChem (CID 64814642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).