N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide

C12H17F3N2O2S — CID 83068409

IUPACN-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(N)c1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O2S/c1-9(16)10-3-5-11(6-4-10)17-20(18,19)8-2-7-12(13,14)15/h3-6,9,17H,2,7-8,16H2,1H3
InChIKeyTVBHWXFQENEUHU-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.79
Rot. Bonds6

About N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83068409) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83068409
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESCC(N)c1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O2S/c1-9(16)10-3-5-11(6-4-10)17-20(18,19)8-2-7-12(13,14)15/h3-6,9,17H,2,7-8,16H2,1H3
InChIKeyTVBHWXFQENEUHU-UHFFFAOYSA-N
XLogP2.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-N-[4-(1-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 83059273
N-[4-[(1S)-1-aminoethyl]phenyl]propane-1-sulfonamide
CID 30120117
N-(3-amino-4-ethylphenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83067721
4,4,4-trifluoro-N-[3-(1-hydroxyethyl)phenyl]butane-1-sulfonamide
CID 83059413
4-amino-N-(4-propan-2-ylphenyl)butane-1-sulfonamide
CID 54952609
N-[4-(1-aminoethyl)phenyl]-2-pyridin-2-ylethanesulfonamide
CID 60864926
N-(3-aminobutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059418
N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide
CID 54877159
4,4,4-trifluoro-N-(1H-pyrazol-5-yl)butane-1-sulfonamide
CID 83057926
N-(4-aminopentyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106125756
4,4,4-trifluoro-N-(2-methylpropyl)butane-1-sulfonamide
CID 82903855
N-[4-(1-aminoethyl)phenyl]cyclopropanesulfonamide
CID 64553254

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83068409) is N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide is CC(N)c1ccc(NS(=O)(=O)CCCC(F)(F)F)cc1.
What is the InChIKey of N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is TVBHWXFQENEUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-9(16)10-3-5-11(6-4-10)17-20(18,19)8-2-7-12(13,14)15/h3-6,9,17H,2,7-8,16H2,1H3.
What are the key properties of N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)phenyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83068409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).