2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile

C14H13BrF2N2O2 — CID 118980040

IUPAC2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile
SMILESCC(=O)N1CC[C@H](Oc2ccc(Br)cc2C#N)C(F)(F)C1
InChIInChI=1S/C14H13BrF2N2O2/c1-9(20)19-5-4-13(14(16,17)8-19)21-12-3-2-11(15)6-10(12)7-18/h2-3,6,13H,4-5,8H2,1H3/t13-/m0/s1
InChIKeySTGKXKPTWPHLKW-ZDUSSCGKSA-N
MW359.17 g/mol
LogP2.96
Rot. Bonds2

About 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile

2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile (PubChem CID 118980040) has the molecular formula C14H13BrF2N2O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile
PubChem CID118980040
Molecular FormulaC14H13BrF2N2O2
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile
SMILESCC(=O)N1CC[C@H](Oc2ccc(Br)cc2C#N)C(F)(F)C1
InChIInChI=1S/C14H13BrF2N2O2/c1-9(20)19-5-4-13(14(16,17)8-19)21-12-3-2-11(15)6-10(12)7-18/h2-3,6,13H,4-5,8H2,1H3/t13-/m0/s1
InChIKeySTGKXKPTWPHLKW-ZDUSSCGKSA-N
XLogP2.96
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile?
The IUPAC name of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile (CID 118980040) is 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile.
What is the SMILES notation for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile?
The canonical SMILES for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile is CC(=O)N1CC[C@H](Oc2ccc(Br)cc2C#N)C(F)(F)C1.
What is the InChIKey of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile?
The InChIKey is STGKXKPTWPHLKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13BrF2N2O2/c1-9(20)19-5-4-13(14(16,17)8-19)21-12-3-2-11(15)6-10(12)7-18/h2-3,6,13H,4-5,8H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile?
2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile has a molecular weight of 359.17 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-acetyl-3,3-difluoropiperidin-4-yl]oxy-5-bromobenzonitrile is sourced from PubChem (CID 118980040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).