N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide

C11H15F3N2O2S — CID 83068684

IUPACN-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESNc1cccc(CNS(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O2S/c12-11(13,14)5-2-6-19(17,18)16-8-9-3-1-4-10(15)7-9/h1,3-4,7,16H,2,5-6,8,15H2
InChIKeyWZOCBPDXIZKOTP-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.03
Rot. Bonds6

About N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83068684) has the molecular formula C11H15F3N2O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83068684
Molecular FormulaC11H15F3N2O2S
Molecular Weight296.31 g/mol
Exact Mass296.08
IUPAC NameN-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESNc1cccc(CNS(=O)(=O)CCCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O2S/c12-11(13,14)5-2-6-19(17,18)16-8-9-3-1-4-10(15)7-9/h1,3-4,7,16H,2,5-6,8,15H2
InChIKeyWZOCBPDXIZKOTP-UHFFFAOYSA-N
XLogP2.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-aminophenyl)methylsulfamoyl]butanoic acid
CID 54951855
N-[(3-aminophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 75415095
3-fluoro-N-[[3-(hydroxymethyl)phenyl]methyl]propane-1-sulfonamide
CID 75387120
4-chloro-N-[(3-fluorophenyl)methyl]butane-1-sulfonamide
CID 116815181
4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
CID 106018731
3-(2,2,2-trifluoroethyl)aniline
CID 54595012
1-(3-aminophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]methanesulfonamide
CID 63825144
N-[(3-aminophenyl)methyl]-5-hydroxynaphthalene-1-sulfonamide
CID 10149841
3-amino-N-[(3-methoxyphenyl)methyl]propane-1-sulfonamide
CID 54911342
N-[(3-hydroxyphenyl)methyl]-3-methoxypropane-1-sulfonamide
CID 63290144
2-amino-N-[(3-bromophenyl)methyl]ethanesulfonamide
CID 61410493
N-[(3-aminophenyl)methyl]azepane-1-sulfonamide
CID 43593573

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83068684) is N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide is Nc1cccc(CNS(=O)(=O)CCCC(F)(F)F)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is WZOCBPDXIZKOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S/c12-11(13,14)5-2-6-19(17,18)16-8-9-3-1-4-10(15)7-9/h1,3-4,7,16H,2,5-6,8,15H2.
What are the key properties of N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 296.31 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83068684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).