1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide

C13H19F3N2O2S — CID 115517870

IUPAC1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide
SMILESNCc1ccc(CS(=O)(=O)NCCCCC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O2S/c14-13(15,16)7-1-2-8-18-21(19,20)10-12-5-3-11(9-17)4-6-12/h3-6,18H,1-2,7-10,17H2
InChIKeyQQQOLZUGEKWCAX-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.30
Rot. Bonds8

About 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide

1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide (PubChem CID 115517870) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide
PubChem CID115517870
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide
SMILESNCc1ccc(CS(=O)(=O)NCCCCC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O2S/c14-13(15,16)7-1-2-8-18-21(19,20)10-12-5-3-11(9-17)4-6-12/h3-6,18H,1-2,7-10,17H2
InChIKeyQQQOLZUGEKWCAX-UHFFFAOYSA-N
XLogP2.30
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 29034543
N-(4,4-dimethylpentyl)-1-(4-fluorophenyl)methanesulfonamide
CID 110421113
4-(aminomethyl)-N-(4,4,4-trifluorobutyl)benzamide;hydrochloride
CID 119322430
[4-(3,3,3-trifluoropropyl)phenyl]methanamine
CID 126844791
1-(4-aminophenyl)-N-(5-methylhexyl)methanesulfonamide
CID 115324575
2-[4-(aminomethyl)phenyl]-N-(3,3,3-trifluoropropyl)acetamide
CID 63591393
1-(3,5-dichlorophenyl)-N-(3,3,3-trifluoropropyl)methanesulfonamide
CID 75384497
2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115522718
1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea
CID 115521151
4-amino-2,6-dichloro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515168

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide (CID 115517870) is 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide is NCc1ccc(CS(=O)(=O)NCCCCC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide?
The InChIKey is QQQOLZUGEKWCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c14-13(15,16)7-1-2-8-18-21(19,20)10-12-5-3-11(9-17)4-6-12/h3-6,18H,1-2,7-10,17H2.
What are the key properties of 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide?
1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-N-(5,5,5-trifluoropentyl)methanesulfonamide is sourced from PubChem (CID 115517870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).