[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate

C14H13F6NO2S — CID 90097923

IUPAC[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate
SMILESCC(=O)OSC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1
InChIInChI=1S/C14H13F6NO2S/c1-8(22)23-24-10-4-5-21(7-10)12-3-2-9(13(15,16)17)6-11(12)14(18,19)20/h2-3,6,10H,4-5,7H2,1H3
InChIKeyIMKIGLOHXDNRTG-UHFFFAOYSA-N
MW373.32 g/mol
LogP4.51
Rot. Bonds3

About [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate

[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate (PubChem CID 90097923) has the molecular formula C14H13F6NO2S and a molecular weight of 373.32 g/mol. Its IUPAC name is [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate.

Molecular Properties

Compound Name[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate
PubChem CID90097923
Molecular FormulaC14H13F6NO2S
Molecular Weight373.32 g/mol
Exact Mass373.06
IUPAC Name[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate
SMILESCC(=O)OSC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1
InChIInChI=1S/C14H13F6NO2S/c1-8(22)23-24-10-4-5-21(7-10)12-3-2-9(13(15,16)17)6-11(12)14(18,19)20/h2-3,6,10H,4-5,7H2,1H3
InChIKeyIMKIGLOHXDNRTG-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
CID 72699038
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
1-[2-(4-methyl-3-propylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]ethanone
CID 70323641
[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
CID 175140042
1-[2,4-bis(trifluoromethyl)phenyl]sulfanylpiperidine-3-carboxylic acid
CID 166530301
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperidin-4-ol
CID 114680873
2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466093
1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 53408258

Frequently Asked Questions

What is the IUPAC name of [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate?
The IUPAC name of [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate (CID 90097923) is [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate.
What is the SMILES notation for [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate?
The canonical SMILES for [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate is CC(=O)OSC1CCN(c2ccc(C(F)(F)F)cc2C(F)(F)F)C1.
What is the InChIKey of [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate?
The InChIKey is IMKIGLOHXDNRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO2S/c1-8(22)23-24-10-4-5-21(7-10)12-3-2-9(13(15,16)17)6-11(12)14(18,19)20/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate?
[1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate has a molecular weight of 373.32 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,4-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl acetate is sourced from PubChem (CID 90097923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).