2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane

C14H18ClFN2OS — CID 167444912

IUPAC2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane
SMILESCF.CSNc1cc(C#N)c(Cl)cc1OC1CCCC1
InChIInChI=1S/C13H15ClN2OS.CH3F/c1-18-16-12-6-9(8-15)11(14)7-13(12)17-10-4-2-3-5-10;1-2/h6-7,10,16H,2-5H2,1H3;1H3
InChIKeyVUKWKUABJCBRJO-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.81
Rot. Bonds4

About 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane

2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane (PubChem CID 167444912) has the molecular formula C14H18ClFN2OS and a molecular weight of 316.83 g/mol. Its IUPAC name is 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane.

Molecular Properties

Compound Name2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane
PubChem CID167444912
Molecular FormulaC14H18ClFN2OS
Molecular Weight316.83 g/mol
Exact Mass316.08
IUPAC Name2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane
SMILESCF.CSNc1cc(C#N)c(Cl)cc1OC1CCCC1
InChIInChI=1S/C13H15ClN2OS.CH3F/c1-18-16-12-6-9(8-15)11(14)7-13(12)17-10-4-2-3-5-10;1-2/h6-7,10,16H,2-5H2,1H3;1H3
InChIKeyVUKWKUABJCBRJO-UHFFFAOYSA-N
XLogP4.81
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane?
The IUPAC name of 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane (CID 167444912) is 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane.
What is the SMILES notation for 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane?
The canonical SMILES for 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane is CF.CSNc1cc(C#N)c(Cl)cc1OC1CCCC1.
What is the InChIKey of 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane?
The InChIKey is VUKWKUABJCBRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS.CH3F/c1-18-16-12-6-9(8-15)11(14)7-13(12)17-10-4-2-3-5-10;1-2/h6-7,10,16H,2-5H2,1H3;1H3.
What are the key properties of 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane?
2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane has a molecular weight of 316.83 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclopentyloxy-5-(methylsulfanylamino)benzonitrile;fluoromethane is sourced from PubChem (CID 167444912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).