3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine

C14H20F3NO2S — CID 64697396

IUPAC3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)C(CCN)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2S/c1-13(2,3)10-4-6-11(7-5-10)21(19,20)12(8-9-18)14(15,16)17/h4-7,12H,8-9,18H2,1-3H3
InChIKeyCAFUGRAGBUAPDW-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.04
Rot. Bonds4

About 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine

3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine (PubChem CID 64697396) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
PubChem CID64697396
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)c1ccc(S(=O)(=O)C(CCN)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2S/c1-13(2,3)10-4-6-11(7-5-10)21(19,20)12(8-9-18)14(15,16)17/h4-7,12H,8-9,18H2,1-3H3
InChIKeyCAFUGRAGBUAPDW-UHFFFAOYSA-N
XLogP3.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)sulfonyl-4,4,4-trifluorobutan-1-amine
CID 64697153
3-(4-tert-butylphenyl)sulfonylpentan-1-amine
CID 64696981
4,4,4-trifluoro-3-[2-(trifluoromethyl)phenyl]sulfonylbutan-1-amine
CID 106585534
3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine
CID 64696760
2-(4-tert-butylphenyl)sulfonylpentan-3-ol
CID 106585369
N-(1-aminohexan-2-yl)-4-tert-butylbenzenesulfonamide
CID 80697930
p-t-Butylbenzenesulfonamide potassium
CID 66748434
2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine
CID 64645434
N-(2-aminopropyl)-4-tert-butylbenzenesulfonamide
CID 63733559
4-tert-butyl-N-(3-methylbutyl)benzenesulfonamide
CID 838084
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine (CID 64697396) is 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine is CC(C)(C)c1ccc(S(=O)(=O)C(CCN)C(F)(F)F)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is CAFUGRAGBUAPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-13(2,3)10-4-6-11(7-5-10)21(19,20)12(8-9-18)14(15,16)17/h4-7,12H,8-9,18H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine?
3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 323.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 64697396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).