3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline

C13H18FNO2S — CID 107350205

IUPAC3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline
SMILESNc1cccc(CS(=O)(=O)CC2CCCC2)c1F
InChIInChI=1S/C13H18FNO2S/c14-13-11(6-3-7-12(13)15)9-18(16,17)8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9,15H2
InChIKeyWTIRNBFJGJTWQV-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.51
Rot. Bonds4

About 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline

3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline (PubChem CID 107350205) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline.

Molecular Properties

Compound Name3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline
PubChem CID107350205
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline
SMILESNc1cccc(CS(=O)(=O)CC2CCCC2)c1F
InChIInChI=1S/C13H18FNO2S/c14-13-11(6-3-7-12(13)15)9-18(16,17)8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9,15H2
InChIKeyWTIRNBFJGJTWQV-UHFFFAOYSA-N
XLogP2.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopentylsulfanylmethyl)-2-fluoroaniline
CID 107349821
3-(cyclohexylsulfanylmethyl)-2-fluoroaniline
CID 107349798
1-(cyclopropylmethylsulfonylmethyl)-3-fluorobenzene
CID 167784424
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
CID 107350210
3-chloro-2-(cyclopentylmethylsulfonyl)aniline
CID 81185150
3-[[4-(azetidin-1-ylsulfonyl)piperazin-1-yl]methyl]-2-fluoroaniline
CID 141137870
2-(cyclopentylmethyl)aniline
CID 15634615
3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid
CID 63639577
2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 61366847
2-[(3-amino-2-fluorophenyl)methyl-cyclopentylamino]acetamide
CID 107347341
3-[[cyclopropyl(ethyl)amino]methyl]-2-fluoroaniline
CID 107347213
2-(cyclobutylmethyl)-6-fluoroaniline
CID 105438233

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline?
The IUPAC name of 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline (CID 107350205) is 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline.
What is the SMILES notation for 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline?
The canonical SMILES for 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline is Nc1cccc(CS(=O)(=O)CC2CCCC2)c1F.
What is the InChIKey of 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline?
The InChIKey is WTIRNBFJGJTWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c14-13-11(6-3-7-12(13)15)9-18(16,17)8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9,15H2.
What are the key properties of 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline?
3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline has a molecular weight of 271.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethylsulfonylmethyl)-2-fluoroaniline is sourced from PubChem (CID 107350205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).