3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile

C17H17F3N2O — CID 134600732

IUPAC3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
SMILESCC(F)(F)C1(C)C[C@@H]2CCC(c3cc(F)cc(C#N)c3)N2C1=O
InChIInChI=1S/C17H17F3N2O/c1-16(17(2,19)20)8-13-3-4-14(22(13)15(16)23)11-5-10(9-21)6-12(18)7-11/h5-7,13-14H,3-4,8H2,1-2H3/t13-,14?,16?/m0/s1
InChIKeyQNZITZGTDYPDHL-HLIUYOAVSA-N
MW322.33 g/mol
LogP3.79
Rot. Bonds2

About 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile

3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile (PubChem CID 134600732) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
PubChem CID134600732
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
SMILESCC(F)(F)C1(C)C[C@@H]2CCC(c3cc(F)cc(C#N)c3)N2C1=O
InChIInChI=1S/C17H17F3N2O/c1-16(17(2,19)20)8-13-3-4-14(22(13)15(16)23)11-5-10(9-21)6-12(18)7-11/h5-7,13-14H,3-4,8H2,1-2H3/t13-,14?,16?/m0/s1
InChIKeyQNZITZGTDYPDHL-HLIUYOAVSA-N
XLogP3.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile (CID 134600732) is 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile is CC(F)(F)C1(C)C[C@@H]2CCC(c3cc(F)cc(C#N)c3)N2C1=O.
What is the InChIKey of 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile?
The InChIKey is QNZITZGTDYPDHL-HLIUYOAVSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-16(17(2,19)20)8-13-3-4-14(22(13)15(16)23)11-5-10(9-21)6-12(18)7-11/h5-7,13-14H,3-4,8H2,1-2H3/t13-,14?,16?/m0/s1.
What are the key properties of 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile?
3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile has a molecular weight of 322.33 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 134600732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).