3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol

C13H17F4NO3 — CID 168594810

IUPAC3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol
SMILESCc1cc(OCC(F)(F)C(F)F)ccc1NCC(O)CO
InChIInChI=1S/C13H17F4NO3/c1-8-4-10(21-7-13(16,17)12(14)15)2-3-11(8)18-5-9(20)6-19/h2-4,9,12,18-20H,5-7H2,1H3
InChIKeyILDOPADHLTYCJE-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.04
Rot. Bonds8

About 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol

3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol (PubChem CID 168594810) has the molecular formula C13H17F4NO3 and a molecular weight of 311.28 g/mol. Its IUPAC name is 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol
PubChem CID168594810
Molecular FormulaC13H17F4NO3
Molecular Weight311.28 g/mol
Exact Mass311.11
IUPAC Name3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol
SMILESCc1cc(OCC(F)(F)C(F)F)ccc1NCC(O)CO
InChIInChI=1S/C13H17F4NO3/c1-8-4-10(21-7-13(16,17)12(14)15)2-3-11(8)18-5-9(20)6-19/h2-4,9,12,18-20H,5-7H2,1H3
InChIKeyILDOPADHLTYCJE-UHFFFAOYSA-N
XLogP2.04
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol 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

3-[2-methyl-4-(2,2,2-trifluoroethoxy)anilino]propane-1,2-diol
CID 168595342
N-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)phenyl]formamide
CID 168652150
2,2-dimethyl-5-[[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540067
3-[5-methyl-2-(trifluoromethyl)anilino]propane-1,2-diol
CID 168593240
1-[4-[[4-[[(2R)-2,3-dihydroxypropyl]amino]-3-methylphenyl]-diethylsilyl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 71583171
3-[2-(1,1,2,2-tetrafluoroethoxy)anilino]propane-1,2-diol
CID 168596052
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313
2-[4-bromo-3-(2,3-dihydroxypropylamino)phenoxy]-N-methylacetamide
CID 168593825
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168596588

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol?
The IUPAC name of 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol (CID 168594810) is 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol?
The canonical SMILES for 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol is Cc1cc(OCC(F)(F)C(F)F)ccc1NCC(O)CO.
What is the InChIKey of 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol?
The InChIKey is ILDOPADHLTYCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO3/c1-8-4-10(21-7-13(16,17)12(14)15)2-3-11(8)18-5-9(20)6-19/h2-4,9,12,18-20H,5-7H2,1H3.
What are the key properties of 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol?
3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol has a molecular weight of 311.28 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2,2,3,3-tetrafluoropropoxy)anilino]propane-1,2-diol is sourced from PubChem (CID 168594810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).