4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile

C19H17BrClFN2S — CID 163700904

IUPAC4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCC(Sc3ccc(CBr)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C19H17BrClFN2S/c20-11-13-2-4-19(16(21)9-13)25-15-5-7-24(8-6-15)18-3-1-14(12-23)10-17(18)22/h1-4,9-10,15H,5-8,11H2
InChIKeyKAWYYTXFMGDWCB-UHFFFAOYSA-N
MW439.78 g/mol
LogP6.01
Rot. Bonds4

About 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile

4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 163700904) has the molecular formula C19H17BrClFN2S and a molecular weight of 439.78 g/mol. Its IUPAC name is 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
PubChem CID163700904
Molecular FormulaC19H17BrClFN2S
Molecular Weight439.78 g/mol
Exact Mass438.00
IUPAC Name4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCC(Sc3ccc(CBr)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C19H17BrClFN2S/c20-11-13-2-4-19(16(21)9-13)25-15-5-7-24(8-6-15)18-3-1-14(12-23)10-17(18)22/h1-4,9-10,15H,5-8,11H2
InChIKeyKAWYYTXFMGDWCB-UHFFFAOYSA-N
XLogP6.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.78
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-cyclohexylsulfanylbenzonitrile
CID 63538450
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
2-(3-chloro-4-cyclopropylsulfanylphenyl)acetonitrile
CID 84789491
1-[4-(bromomethyl)-2-fluorophenyl]-N,N-dimethylpiperidin-4-amine
CID 107080540
4-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]-3-fluorobenzonitrile
CID 69354975
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-fluoro-4-[4-[5-(hydroxymethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]benzonitrile
CID 172796021
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile
CID 107084476
5-(bromomethyl)-2-[1-(2-fluoro-4-isocyanophenyl)piperidin-4-yl]sulfanylpyrimidine
CID 169024342

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (CID 163700904) is 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCC(Sc3ccc(CBr)cc3Cl)CC2)c(F)c1.
What is the InChIKey of 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is KAWYYTXFMGDWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClFN2S/c20-11-13-2-4-19(16(21)9-13)25-15-5-7-24(8-6-15)18-3-1-14(12-23)10-17(18)22/h1-4,9-10,15H,5-8,11H2.
What are the key properties of 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?
4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 439.78 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(bromomethyl)-2-chlorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 163700904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).