(4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane

C9H18F3N — CID 177212700

IUPAC(4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane
SMILESCC.C[C@H]1CN(CC(F)F)CC1F
InChIInChI=1S/C7H12F3N.C2H6/c1-5-2-11(3-6(5)8)4-7(9)10;1-2/h5-7H,2-4H2,1H3;1-2H3/t5-,6?;/m0./s1
InChIKeyUPRYZPGKBAMMHJ-GNVLWMSISA-N
MW197.24 g/mol
LogP2.57
Rot. Bonds2

About (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane

(4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane (PubChem CID 177212700) has the molecular formula C9H18F3N and a molecular weight of 197.24 g/mol. Its IUPAC name is (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane.

Molecular Properties

Compound Name(4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane
PubChem CID177212700
Molecular FormulaC9H18F3N
Molecular Weight197.24 g/mol
Exact Mass197.14
IUPAC Name(4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane
SMILESCC.C[C@H]1CN(CC(F)F)CC1F
InChIInChI=1S/C7H12F3N.C2H6/c1-5-2-11(3-6(5)8)4-7(9)10;1-2/h5-7H,2-4H2,1H3;1-2H3/t5-,6?;/m0./s1
InChIKeyUPRYZPGKBAMMHJ-GNVLWMSISA-N
XLogP2.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane?
The IUPAC name of (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane (CID 177212700) is (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane.
What is the SMILES notation for (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane?
The canonical SMILES for (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane is CC.C[C@H]1CN(CC(F)F)CC1F.
What is the InChIKey of (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane?
The InChIKey is UPRYZPGKBAMMHJ-GNVLWMSISA-N. The full InChI is InChI=1S/C7H12F3N.C2H6/c1-5-2-11(3-6(5)8)4-7(9)10;1-2/h5-7H,2-4H2,1H3;1-2H3/t5-,6?;/m0./s1.
What are the key properties of (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane?
(4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane has a molecular weight of 197.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2,2-difluoroethyl)-3-fluoro-4-methylpyrrolidine;ethane is sourced from PubChem (CID 177212700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).