2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol

C14H11F3O3 — CID 175017889

IUPAC2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol
SMILESOC(O)Cc1ccc(Oc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C14H11F3O3/c15-11-6-10(7-12(16)14(11)17)20-9-3-1-8(2-4-9)5-13(18)19/h1-4,6-7,13,18-19H,5H2
InChIKeyUSJASTMFEJSRJY-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.75
Rot. Bonds4

About 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol

2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol (PubChem CID 175017889) has the molecular formula C14H11F3O3 and a molecular weight of 284.23 g/mol. Its IUPAC name is 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol
PubChem CID175017889
Molecular FormulaC14H11F3O3
Molecular Weight284.23 g/mol
Exact Mass284.07
IUPAC Name2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol
SMILESOC(O)Cc1ccc(Oc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C14H11F3O3/c15-11-6-10(7-12(16)14(11)17)20-9-3-1-8(2-4-9)5-13(18)19/h1-4,6-7,13,18-19H,5H2
InChIKeyUSJASTMFEJSRJY-UHFFFAOYSA-N
XLogP2.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-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

2-(4-phenoxyphenyl)ethane-1,1-diol
CID 20703819
1-[4-(3,5-difluorophenoxy)phenyl]propan-2-amine
CID 63802154
1,2,3-trifluoro-5-(3-fluoro-4-propan-2-ylphenoxy)benzene
CID 177076510
2-(4-fluorophenyl)-1-(4-phenoxyphenyl)ethanol
CID 142628862
1-(2,6-difluoro-4-methoxyphenyl)-2-(4-fluorophenyl)ethanol
CID 61099781
4-(4-ethylphenoxy)-1,2-difluorobenzene
CID 70811665
1-[4-(2,3-difluorophenoxy)phenyl]propan-2-amine
CID 63802336
1,3,5-trifluoro-2-[4-(2-methylpropyl)phenoxy]benzene
CID 178142552
1-[4-[4-(4-chlorophenoxy)phenoxy]phenyl]propan-2-amine
CID 143625777
methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate
CID 10364693
1,3-dichloro-5-[4-(2-methylpropyl)phenoxy]benzene
CID 22087476
2-(4-bromophenyl)ethane-1,1-diol
CID 54153595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol?
The IUPAC name of 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol (CID 175017889) is 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol.
What is the SMILES notation for 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol?
The canonical SMILES for 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol is OC(O)Cc1ccc(Oc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol?
The InChIKey is USJASTMFEJSRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O3/c15-11-6-10(7-12(16)14(11)17)20-9-3-1-8(2-4-9)5-13(18)19/h1-4,6-7,13,18-19H,5H2.
What are the key properties of 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol?
2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol has a molecular weight of 284.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,5-trifluorophenoxy)phenyl]ethane-1,1-diol is sourced from PubChem (CID 175017889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).