[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane

C14H17BrF2N2OS — CID 176573446

IUPAC[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane
SMILES[H]N=[S@@](=O)(c1ccc(N2CCC(F)(F)C2)c(Br)c1)C1CCC1
InChIInChI=1S/C14H17BrF2N2OS/c15-12-8-11(21(18,20)10-2-1-3-10)4-5-13(12)19-7-6-14(16,17)9-19/h4-5,8,10,18H,1-3,6-7,9H2/t21-/m0/s1
InChIKeyTTWPAAWFBWFIQE-NRFANRHFSA-N
MW379.27 g/mol
LogP4.25
Rot. Bonds3

About [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane

[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane (PubChem CID 176573446) has the molecular formula C14H17BrF2N2OS and a molecular weight of 379.27 g/mol. Its IUPAC name is [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane
PubChem CID176573446
Molecular FormulaC14H17BrF2N2OS
Molecular Weight379.27 g/mol
Exact Mass378.02
IUPAC Name[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane
SMILES[H]N=[S@@](=O)(c1ccc(N2CCC(F)(F)C2)c(Br)c1)C1CCC1
InChIInChI=1S/C14H17BrF2N2OS/c15-12-8-11(21(18,20)10-2-1-3-10)4-5-13(12)19-7-6-14(16,17)9-19/h4-5,8,10,18H,1-3,6-7,9H2/t21-/m0/s1
InChIKeyTTWPAAWFBWFIQE-NRFANRHFSA-N
XLogP4.25
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane?
The IUPAC name of [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane (CID 176573446) is [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane.
What is the SMILES notation for [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane?
The canonical SMILES for [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane is [H]N=[S@@](=O)(c1ccc(N2CCC(F)(F)C2)c(Br)c1)C1CCC1.
What is the InChIKey of [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane?
The InChIKey is TTWPAAWFBWFIQE-NRFANRHFSA-N. The full InChI is InChI=1S/C14H17BrF2N2OS/c15-12-8-11(21(18,20)10-2-1-3-10)4-5-13(12)19-7-6-14(16,17)9-19/h4-5,8,10,18H,1-3,6-7,9H2/t21-/m0/s1.
What are the key properties of [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane?
[3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane has a molecular weight of 379.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3,3-difluoropyrrolidin-1-yl)phenyl]-cyclobutyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 176573446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).