(3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol

C10H8F5NO2 — CID 114203459

IUPAC(3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO2/c11-5-6(12)8(14)10(9(15)7(5)13)18-4-2-16-1-3(4)17/h3-4,16-17H,1-2H2/t3-,4-/m0/s1
InChIKeyNZRDTVQMARMKLG-IMJSIDKUSA-N
MW269.17 g/mol
LogP1.09
Rot. Bonds2

About (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol

(3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol (PubChem CID 114203459) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol
PubChem CID114203459
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name(3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H8F5NO2/c11-5-6(12)8(14)10(9(15)7(5)13)18-4-2-16-1-3(4)17/h3-4,16-17H,1-2H2/t3-,4-/m0/s1
InChIKeyNZRDTVQMARMKLG-IMJSIDKUSA-N
XLogP1.09
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.09
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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Related Compounds

(3S,4R)-4-(4-fluorophenoxy)pyrrolidin-3-ol
CID 67294277
4-(2,6-dichlorophenoxy)pyrrolidin-3-ol
CID 13320223
3-(2,3,4,5,6-pentafluorophenoxy)azetidine;hydrochloride
CID 134524404
4-(4-iodophenoxy)pyrrolidin-3-ol
CID 63702649
4-naphthalen-1-yloxypyrrolidin-3-ol
CID 13192217
(3S,4R)-4-methoxypyrrolidin-3-ol
CID 59034600
3-(4-hydroxypyrrolidin-3-yl)oxybenzonitrile
CID 63705014
4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320255
(3S,4S)-4-(4-propylphenoxy)pyrrolidin-3-ol
CID 175660928
4-[(5-chloro-3-pyridinyl)oxy]pyrrolidin-3-ol
CID 64600987
4-(2,3,4,5,6-pentafluorophenoxy)cyclohexan-1-ol
CID 117051213
(3R,4R)-4-propan-2-yloxypyrrolidin-3-ol
CID 67293919

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol (CID 114203459) is (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol is O[C@H]1CNC[C@@H]1Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol?
The InChIKey is NZRDTVQMARMKLG-IMJSIDKUSA-N. The full InChI is InChI=1S/C10H8F5NO2/c11-5-6(12)8(14)10(9(15)7(5)13)18-4-2-16-1-3(4)17/h3-4,16-17H,1-2H2/t3-,4-/m0/s1.
What are the key properties of (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol?
(3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol has a molecular weight of 269.17 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2,3,4,5,6-pentafluorophenoxy)pyrrolidin-3-ol is sourced from PubChem (CID 114203459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).