5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile

C12H12BrFN2O — CID 118978905

IUPAC5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1O[C@H]1CCNC[C@@H]1F
InChIInChI=1S/C12H12BrFN2O/c13-9-1-2-11(8(5-9)6-15)17-12-3-4-16-7-10(12)14/h1-2,5,10,12,16H,3-4,7H2/t10-,12-/m0/s1
InChIKeyHOPLWRLVWQODEQ-JQWIXIFHSA-N
MW299.14 g/mol
LogP2.40
Rot. Bonds2

About 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile

5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (PubChem CID 118978905) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
PubChem CID118978905
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cc(Br)ccc1O[C@H]1CCNC[C@@H]1F
InChIInChI=1S/C12H12BrFN2O/c13-9-1-2-11(8(5-9)6-15)17-12-3-4-16-7-10(12)14/h1-2,5,10,12,16H,3-4,7H2/t10-,12-/m0/s1
InChIKeyHOPLWRLVWQODEQ-JQWIXIFHSA-N
XLogP2.40
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 164616245
CID 164616245
CID 164626360
CID 164626360
CID 2983409
CID 2983409
CID 16004243
CID 16004243
CID 17389942
CID 17389942
CID 16732591
CID 16732591
CID 24208857
CID 24208857
CID 118159316
CID 118159316
CID 17389943
CID 17389943
CID 2296492
CID 2296492
CID 2239378
CID 2239378
CID 121207052
CID 121207052

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (CID 118978905) is 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile is N#Cc1cc(Br)ccc1O[C@H]1CCNC[C@@H]1F.
What is the InChIKey of 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The InChIKey is HOPLWRLVWQODEQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H12BrFN2O/c13-9-1-2-11(8(5-9)6-15)17-12-3-4-16-7-10(12)14/h1-2,5,10,12,16H,3-4,7H2/t10-,12-/m0/s1.
What are the key properties of 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile has a molecular weight of 299.14 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118978905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).