4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol

C12H16F3NO2 — CID 115516399

IUPAC4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCC(F)(F)F)c1ccc(O)cc1O
InChIInChI=1S/C12H16F3NO2/c1-8(16-6-2-5-12(13,14)15)10-4-3-9(17)7-11(10)18/h3-4,7-8,16-18H,2,5-6H2,1H3
InChIKeyLWGANXDQXIMLLJ-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.09
Rot. Bonds5

About 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol

4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol (PubChem CID 115516399) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
PubChem CID115516399
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCC(F)(F)F)c1ccc(O)cc1O
InChIInChI=1S/C12H16F3NO2/c1-8(16-6-2-5-12(13,14)15)10-4-3-9(17)7-11(10)18/h3-4,7-8,16-18H,2,5-6H2,1H3
InChIKeyLWGANXDQXIMLLJ-UHFFFAOYSA-N
XLogP3.09
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
CID 115517298
4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol
CID 107316713
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
4-[1-(3-cyclopentylpropylamino)ethyl]benzene-1,3-diol
CID 106008680
5-[1-(2,4-dihydroxyphenyl)ethylamino]pentanamide
CID 106234212
3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol
CID 113326927
2-[1-(4,4,4-trifluorobutylamino)ethyl]naphthalen-1-ol
CID 115516053
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
2-[1-(3,3,3-trifluoropropylamino)ethyl]phenol
CID 63226241
4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]benzene-1,3-diol
CID 43203858
4-[1-(2-cyclobutylethylamino)ethyl]benzene-1,3-diol
CID 113478638
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 82774647

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol (CID 115516399) is 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol is CC(NCCCC(F)(F)F)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol?
The InChIKey is LWGANXDQXIMLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-8(16-6-2-5-12(13,14)15)10-4-3-9(17)7-11(10)18/h3-4,7-8,16-18H,2,5-6H2,1H3.
What are the key properties of 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol?
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol has a molecular weight of 263.26 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 115516399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).