[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

C14H16F3NO2S — CID 115966194

IUPAC[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccccc2SC(F)(F)F)C1
InChIInChI=1S/C14H16F3NO2S/c1-9(19)10-6-7-18(8-10)13(20)11-4-2-3-5-12(11)21-14(15,16)17/h2-5,9-10,19H,6-8H2,1H3
InChIKeyWOKSCGAWPYDHKL-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.14
Rot. Bonds3

About [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 115966194) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID115966194
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccccc2SC(F)(F)F)C1
InChIInChI=1S/C14H16F3NO2S/c1-9(19)10-6-7-18(8-10)13(20)11-4-2-3-5-12(11)21-14(15,16)17/h2-5,9-10,19H,6-8H2,1H3
InChIKeyWOKSCGAWPYDHKL-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701
[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-phenylmethanone
CID 110022807
(3-ethyl-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023914
(2-chloro-3-fluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627294
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 110022944
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
2-[1-[2-(trifluoromethylsulfanyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605987
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 115966148
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyridine-3-carboxylic acid
CID 112624740
(4-chloro-1-hydroxynaphthalen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023322
[4-(1-hydroxyethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 111429801
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 115966039

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (CID 115966194) is [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is CC(O)C1CCN(C(=O)c2ccccc2SC(F)(F)F)C1.
What is the InChIKey of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is WOKSCGAWPYDHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-9(19)10-6-7-18(8-10)13(20)11-4-2-3-5-12(11)21-14(15,16)17/h2-5,9-10,19H,6-8H2,1H3.
What are the key properties of [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 319.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 115966194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).