4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol

C14H12F3NO2 — CID 62811107

IUPAC4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(F)cc(F)c1F)c1ccc(O)cc1O
InChIInChI=1S/C14H12F3NO2/c1-7(10-3-2-9(19)6-13(10)20)18-12-5-8(15)4-11(16)14(12)17/h2-7,18-20H,1H3
InChIKeyHRVRVPQXYZONFF-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.69
Rot. Bonds3

About 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol

4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol (PubChem CID 62811107) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
PubChem CID62811107
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(F)cc(F)c1F)c1ccc(O)cc1O
InChIInChI=1S/C14H12F3NO2/c1-7(10-3-2-9(19)6-13(10)20)18-12-5-8(15)4-11(16)14(12)17/h2-7,18-20H,1H3
InChIKeyHRVRVPQXYZONFF-UHFFFAOYSA-N
XLogP3.69
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,3-diol
CID 107643564
N-[1-(2,4-difluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 62810510
4-methyl-2-[1-(2,3,5-trifluoroanilino)ethyl]phenol
CID 62809968
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382
4-[1-(4-fluoro-2-iodoanilino)ethyl]benzene-1,3-diol
CID 79769236
4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107572336
4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
CID 43189464
2-[1-(2,3-difluoroanilino)ethyl]-5-methoxyphenol
CID 61076797
3-fluoro-4-[1-(2,4,5-trifluoroanilino)ethyl]phenol
CID 107715105
4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol
CID 81270634
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082
4-(1-anilinoethyl)benzene-1,3-diol
CID 43189993

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol (CID 62811107) is 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol is CC(Nc1cc(F)cc(F)c1F)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol?
The InChIKey is HRVRVPQXYZONFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-7(10-3-2-9(19)6-13(10)20)18-12-5-8(15)4-11(16)14(12)17/h2-7,18-20H,1H3.
What are the key properties of 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol?
4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol has a molecular weight of 283.25 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 62811107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).