2-(cyclopentylsulfinylmethyl)-4-fluoroaniline

C12H16FNOS — CID 63115418

IUPAC2-(cyclopentylsulfinylmethyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1CS(=O)C1CCCC1
InChIInChI=1S/C12H16FNOS/c13-10-5-6-12(14)9(7-10)8-16(15)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2
InChIKeyAQUQTBIRRZZKIH-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.60
Rot. Bonds3

About 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline

2-(cyclopentylsulfinylmethyl)-4-fluoroaniline (PubChem CID 63115418) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(cyclopentylsulfinylmethyl)-4-fluoroaniline
PubChem CID63115418
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name2-(cyclopentylsulfinylmethyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1CS(=O)C1CCCC1
InChIInChI=1S/C12H16FNOS/c13-10-5-6-12(14)9(7-10)8-16(15)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2
InChIKeyAQUQTBIRRZZKIH-UHFFFAOYSA-N
XLogP2.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(cyclopentylsulfinylmethyl)aniline
CID 63115581
N-(2-amino-4-fluorophenyl)-2-cyclopentylsulfinylacetamide
CID 63115470
4-fluoro-2-(3-methylbutan-2-ylsulfinylmethyl)aniline
CID 107753697
[5-(cyclopentylsulfinylmethyl)-2-fluorophenyl]methanamine
CID 107881574
2-(butan-2-ylsulfinylmethyl)-4-fluoroaniline
CID 61303413
N-(2-amino-4-fluorophenyl)-4-cyclopentylsulfinylbutanamide
CID 63115224
2-[(dimethylamino)methyl]-4-fluoroaniline
CID 43443724
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
2-[(3-bromophenyl)sulfinylmethyl]-4-fluoroaniline
CID 62804254
4-fluoro-2-(oxolan-2-ylmethyl)aniline
CID 105449109
[3-(cyclopentylsulfinylmethyl)phenyl]methanamine
CID 81333401
4-(cyclopentylsulfinylmethyl)-2-fluorobenzoic acid
CID 106700649

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline?
The IUPAC name of 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline (CID 63115418) is 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline.
What is the SMILES notation for 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline?
The canonical SMILES for 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline is Nc1ccc(F)cc1CS(=O)C1CCCC1.
What is the InChIKey of 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline?
The InChIKey is AQUQTBIRRZZKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c13-10-5-6-12(14)9(7-10)8-16(15)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2.
What are the key properties of 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline?
2-(cyclopentylsulfinylmethyl)-4-fluoroaniline has a molecular weight of 241.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfinylmethyl)-4-fluoroaniline is sourced from PubChem (CID 63115418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).