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

C13H16F3NO3S — CID 106585567

IUPAC1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
SMILESO=S(=O)(CC(O)CNC1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)9-1-5-12(6-2-9)21(19,20)8-11(18)7-17-10-3-4-10/h1-2,5-6,10-11,17-18H,3-4,7-8H2
InChIKeySHBMFEYAFZHDAW-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.59
Rot. Bonds6

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

1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol (PubChem CID 106585567) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
PubChem CID106585567
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
SMILESO=S(=O)(CC(O)CNC1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO3S/c14-13(15,16)9-1-5-12(6-2-9)21(19,20)8-11(18)7-17-10-3-4-10/h1-2,5-6,10-11,17-18H,3-4,7-8H2
InChIKeySHBMFEYAFZHDAW-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585563
1-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanol
CID 165397696
1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol
CID 79022605
N-[2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 34508335
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584879
N-[2-(4-tert-butylphenyl)sulfonylethyl]cyclopropanamine
CID 64646432
N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939187
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 58291888
4-(cyclopropylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26701623
1-(cyclopropylamino)-3-(4-methylsulfonylphenyl)sulfinylpropan-2-ol
CID 115477138
N'-cyclopentyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 117244514
(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 162561663

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The IUPAC name of 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol (CID 106585567) is 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol.
What is the SMILES notation for 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The canonical SMILES for 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol is O=S(=O)(CC(O)CNC1CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
The InChIKey is SHBMFEYAFZHDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c14-13(15,16)9-1-5-12(6-2-9)21(19,20)8-11(18)7-17-10-3-4-10/h1-2,5-6,10-11,17-18H,3-4,7-8H2.
What are the key properties of 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol?
1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol has a molecular weight of 323.34 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol is sourced from PubChem (CID 106585567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).