ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol

C13H16F5NO — CID 142507550

IUPACethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol
SMILESCC.OC(c1c(F)c(F)c(F)c(F)c1F)C1CCCN1
InChIInChI=1S/C11H10F5NO.C2H6/c12-6-5(11(18)4-2-1-3-17-4)7(13)9(15)10(16)8(6)14;1-2/h4,11,17-18H,1-3H2;1-2H3
InChIKeyCUKKDKOCLJXSNC-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.19
Rot. Bonds2

About ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol

ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol (PubChem CID 142507550) has the molecular formula C13H16F5NO and a molecular weight of 297.27 g/mol. Its IUPAC name is ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol.

Molecular Properties

Compound Nameethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol
PubChem CID142507550
Molecular FormulaC13H16F5NO
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Nameethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol
SMILESCC.OC(c1c(F)c(F)c(F)c(F)c1F)C1CCCN1
InChIInChI=1S/C11H10F5NO.C2H6/c12-6-5(11(18)4-2-1-3-17-4)7(13)9(15)10(16)8(6)14;1-2/h4,11,17-18H,1-3H2;1-2H3
InChIKeyCUKKDKOCLJXSNC-UHFFFAOYSA-N
XLogP3.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(R)-(2,3,4,5,6-pentafluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 155010567
(2,3,4,5,6-pentamethylphenyl)-piperidin-2-ylmethanol
CID 64866585
ethane;(3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 142546484
pyrrolidin-2-yl-(2,4,5-trifluorophenyl)methanol
CID 103303135
ethane;(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 142507494
(R)-(2,3-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 148871488
(R)-(3,4-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 93183518
(S)-(4-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 39238470
(R)-cyclopenten-1-yl-[(2S)-pyrrolidin-2-yl]methanol
CID 130935112
ethane;(4-methoxyphenyl)-pyrrolidin-2-ylmethanol
CID 142507524
(2-methyl-1H-indol-3-yl)-pyrrolidin-2-ylmethanol
CID 64868312
ethane;(3-fluorophenyl)-pyrrolidin-2-ylmethanol;(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 155698677

Frequently Asked Questions

What is the IUPAC name of ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol?
The IUPAC name of ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol (CID 142507550) is ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol.
What is the SMILES notation for ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol?
The canonical SMILES for ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol is CC.OC(c1c(F)c(F)c(F)c(F)c1F)C1CCCN1.
What is the InChIKey of ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol?
The InChIKey is CUKKDKOCLJXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO.C2H6/c12-6-5(11(18)4-2-1-3-17-4)7(13)9(15)10(16)8(6)14;1-2/h4,11,17-18H,1-3H2;1-2H3.
What are the key properties of ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol?
ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol has a molecular weight of 297.27 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-2-ylmethanol is sourced from PubChem (CID 142507550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).