1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol

C13H18F3NO3S — CID 106585563

IUPAC1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
SMILESCC(C)NCC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-9(2)17-7-11(18)8-21(19,20)12-5-3-10(4-6-12)13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3
InChIKeyGZZCBUHGCBSSJU-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.84
Rot. Bonds6

About 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol

1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol (PubChem CID 106585563) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
PubChem CID106585563
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
SMILESCC(C)NCC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-9(2)17-7-11(18)8-21(19,20)12-5-3-10(4-6-12)13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3
InChIKeyGZZCBUHGCBSSJU-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 172553861
1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
CID 113317915
1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585567
1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol
CID 79022605
1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol
CID 165397696
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584879
1-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 71123849
4-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584831
1-(ethylamino)-3-(4-propan-2-ylphenyl)sulfonylpropan-2-ol
CID 115476457
2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 53381751
1-(3,4-difluorophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
CID 115476603
1-(4-bromophenyl)sulfonylbutan-2-ol
CID 106584994

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol (CID 106585563) is 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol is CC(C)NCC(O)CS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The InChIKey is GZZCBUHGCBSSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(2)17-7-11(18)8-21(19,20)12-5-3-10(4-6-12)13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3.
What are the key properties of 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol has a molecular weight of 325.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 106585563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).