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

C12H12BrFN2O — CID 118978902

IUPAC5-bromo-2-[(3R,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+/m1/s1
InChIKeyHOPLWRLVWQODEQ-PWSUYJOCSA-N
MW299.14 g/mol
LogP2.40
Rot. Bonds2

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

5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (PubChem CID 118978902) has the molecular formula C12H12BrFN2O and a molecular weight of 299.14 g/mol. Its IUPAC name is 5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
PubChem CID118978902
Molecular FormulaC12H12BrFN2O
Molecular Weight299.14 g/mol
Exact Mass298.01
IUPAC Name5-bromo-2-[(3R,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+/m1/s1
InChIKeyHOPLWRLVWQODEQ-PWSUYJOCSA-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

Analyze 5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R,4R)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 129278036
5-bromo-2-(2-hydroxycycloheptyl)oxybenzonitrile
CID 83145004
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile
CID 90017560
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
CID 90017559
N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-methylcyclopropane-1-carboxamide
CID 129244007
(1S)-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 129243911
2-cyano-N-[4-[3-cyano-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129243985
3-(2,4-dibromophenoxy)pyrrolidine
CID 53409181
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979030
5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118979697
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[[5-(hydroxymethyl)-1-methylpyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 118980343
5-fluoro-2-[(3S)-piperidin-3-yl]oxybenzonitrile
CID 66248002

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile (CID 118978902) is 5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-bromo-2-[(3R,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-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
The InChIKey is HOPLWRLVWQODEQ-PWSUYJOCSA-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+/m1/s1.
What are the key properties of 5-bromo-2-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile?
5-bromo-2-[(3R,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-[(3R,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118978902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).