4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine

C11H11F6NO2S — CID 106585534

IUPAC4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
SMILESNCCC(C(F)(F)F)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F6NO2S/c12-10(13,14)7-3-1-2-4-8(7)21(19,20)9(5-6-18)11(15,16)17/h1-4,9H,5-6,18H2
InChIKeyLXQIWJVPRRDIAV-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.76
Rot. Bonds4

About 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine

4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine (PubChem CID 106585534) has the molecular formula C11H11F6NO2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
PubChem CID106585534
Molecular FormulaC11H11F6NO2S
Molecular Weight335.27 g/mol
Exact Mass335.04
IUPAC Name4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
SMILESNCCC(C(F)(F)F)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H11F6NO2S/c12-10(13,14)7-3-1-2-4-8(7)21(19,20)9(5-6-18)11(15,16)17/h1-4,9H,5-6,18H2
InChIKeyLXQIWJVPRRDIAV-UHFFFAOYSA-N
XLogP2.76
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
CID 64697396
3-(4-chlorophenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
CID 64697153
3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
N-(3-aminopropyl)-N-propan-2-yl-2-(trifluoromethyl)benzenesulfonamide
CID 43319450
N-(6-aminohexyl)-2-(trifluoromethyl)benzenesulfonamide
CID 22719674
N-(2-aminoethyl)-N-propyl-2-(trifluoromethyl)benzenesulfonamide
CID 61349925
N-[1-(aminomethyl)cyclopentyl]-2-(trifluoromethyl)benzenesulfonamide
CID 28971038
1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 119985196
N-(1-amino-2-methylpropan-2-yl)-N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 62008042
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
N-(3-amino-4-methylpentyl)-N-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 119992166

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine (CID 106585534) is 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine is NCCC(C(F)(F)F)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine?
The InChIKey is LXQIWJVPRRDIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO2S/c12-10(13,14)7-3-1-2-4-8(7)21(19,20)9(5-6-18)11(15,16)17/h1-4,9H,5-6,18H2.
What are the key properties of 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine?
4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine has a molecular weight of 335.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine is sourced from PubChem (CID 106585534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).