1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine

C12H14BrF2NOS — CID 176573667

IUPAC1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine
SMILESCC[S@@](=O)c1ccc(N2CCC(F)(F)C2)c(Br)c1
InChIInChI=1S/C12H14BrF2NOS/c1-2-18(17)9-3-4-11(10(13)7-9)16-6-5-12(14,15)8-16/h3-4,7H,2,5-6,8H2,1H3/t18-/m1/s1
InChIKeyBNQMGDTZLQWEKX-GOSISDBHSA-N
MW338.22 g/mol
LogP3.42
Rot. Bonds3

About 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine

1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine (PubChem CID 176573667) has the molecular formula C12H14BrF2NOS and a molecular weight of 338.22 g/mol. Its IUPAC name is 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine
PubChem CID176573667
Molecular FormulaC12H14BrF2NOS
Molecular Weight338.22 g/mol
Exact Mass336.99
IUPAC Name1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine
SMILESCC[S@@](=O)c1ccc(N2CCC(F)(F)C2)c(Br)c1
InChIInChI=1S/C12H14BrF2NOS/c1-2-18(17)9-3-4-11(10(13)7-9)16-6-5-12(14,15)8-16/h3-4,7H,2,5-6,8H2,1H3/t18-/m1/s1
InChIKeyBNQMGDTZLQWEKX-GOSISDBHSA-N
XLogP3.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine?
The IUPAC name of 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine (CID 176573667) is 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine?
The canonical SMILES for 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine is CC[S@@](=O)c1ccc(N2CCC(F)(F)C2)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine?
The InChIKey is BNQMGDTZLQWEKX-GOSISDBHSA-N. The full InChI is InChI=1S/C12H14BrF2NOS/c1-2-18(17)9-3-4-11(10(13)7-9)16-6-5-12(14,15)8-16/h3-4,7H,2,5-6,8H2,1H3/t18-/m1/s1.
What are the key properties of 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine?
1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine has a molecular weight of 338.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(R)-ethylsulfinyl]phenyl]-3,3-difluoropyrrolidine is sourced from PubChem (CID 176573667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).