3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid

C17H24F3NO4S — CID 58691925

IUPAC3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC1(C(O)c2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C17H24F3NO4S/c18-17(19,20)14-7-4-6-13(12-14)15(22)16(8-2-1-3-9-16)21-10-5-11-26(23,24)25/h4,6-7,12,15,21-22H,1-3,5,8-11H2,(H,23,24,25)
InChIKeyMYZZVSNNEZJLBT-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.31
Rot. Bonds7

About 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid

3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid (PubChem CID 58691925) has the molecular formula C17H24F3NO4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid
PubChem CID58691925
Molecular FormulaC17H24F3NO4S
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC Name3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC1(C(O)c2cccc(C(F)(F)F)c2)CCCCC1
InChIInChI=1S/C17H24F3NO4S/c18-17(19,20)14-7-4-6-13(12-14)15(22)16(8-2-1-3-9-16)21-10-5-11-26(23,24)25/h4,6-7,12,15,21-22H,1-3,5,8-11H2,(H,23,24,25)
InChIKeyMYZZVSNNEZJLBT-UHFFFAOYSA-N
XLogP3.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
CID 11976873
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-ol
CID 103452078
3-[3-(trifluoromethyl)anilino]propane-1-sulfonic acid
CID 134094897
3-[2-[3-(trifluoromethyl)phenyl]ethylamino]propane-1-sulfonic acid
CID 87844997
1-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cycloheptan-1-ol
CID 103452163
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carbonitrile
CID 79136542
1-amino-N-[3-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide
CID 119341574
1-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 142686187
(2R)-2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 129386467
(4-ethoxyoxan-4-yl)-[3-(trifluoromethyl)phenyl]methanol
CID 116754328
3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115338267
1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-4-methylcyclohexan-1-ol
CID 103452414

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid (CID 58691925) is 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid is O=S(=O)(O)CCCNC1(C(O)c2cccc(C(F)(F)F)c2)CCCCC1.
What is the InChIKey of 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid?
The InChIKey is MYZZVSNNEZJLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO4S/c18-17(19,20)14-7-4-6-13(12-14)15(22)16(8-2-1-3-9-16)21-10-5-11-26(23,24)25/h4,6-7,12,15,21-22H,1-3,5,8-11H2,(H,23,24,25).
What are the key properties of 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid?
3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid has a molecular weight of 395.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]cyclohexyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58691925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).