3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol

C11H10F4N2O3S — CID 114812028

IUPAC3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESO=S(=O)(NCC(F)(F)F)Nc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C11H10F4N2O3S/c12-10-4-3-9(6-8(10)2-1-5-18)17-21(19,20)16-7-11(13,14)15/h3-4,6,16-18H,5,7H2
InChIKeyBXNINCLZASRLAA-UHFFFAOYSA-N
MW326.27 g/mol
LogP0.98
Rot. Bonds4

About 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol

3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol (PubChem CID 114812028) has the molecular formula C11H10F4N2O3S and a molecular weight of 326.27 g/mol. Its IUPAC name is 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol
PubChem CID114812028
Molecular FormulaC11H10F4N2O3S
Molecular Weight326.27 g/mol
Exact Mass326.03
IUPAC Name3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol
SMILESO=S(=O)(NCC(F)(F)F)Nc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C11H10F4N2O3S/c12-10-4-3-9(6-8(10)2-1-5-18)17-21(19,20)16-7-11(13,14)15/h3-4,6,16-18H,5,7H2
InChIKeyBXNINCLZASRLAA-UHFFFAOYSA-N
XLogP0.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 104780980
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2,3-dimethylbutanamide
CID 104780549
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
3-[4-[(2,2,2-trifluoroethylsulfamoylamino)methyl]phenyl]prop-2-yn-1-ol
CID 114811778
4-bromo-N-(2,2,2-trifluoroethylsulfamoyl)aniline
CID 114808728
methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465765
6-bromo-N-(2,2,2-trifluoroethylsulfamoyl)naphthalen-2-amine
CID 114808909
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
propyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 112738643
2-[4-(2,2,2-trifluoroethylsulfamoylamino)phenyl]ethanethioamide
CID 114808277
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]cyclopentanecarboxamide
CID 104780520

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol (CID 114812028) is 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol is O=S(=O)(NCC(F)(F)F)Nc1ccc(F)c(C#CCO)c1.
What is the InChIKey of 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is BXNINCLZASRLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O3S/c12-10-4-3-9(6-8(10)2-1-5-18)17-21(19,20)16-7-11(13,14)15/h3-4,6,16-18H,5,7H2.
What are the key properties of 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol?
3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 326.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114812028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).