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

C13H18F3NO2 — CID 115517298

IUPAC4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCCC(F)(F)F)c1ccc(O)cc1O
InChIInChI=1S/C13H18F3NO2/c1-9(11-5-4-10(18)8-12(11)19)17-7-3-2-6-13(14,15)16/h4-5,8-9,17-19H,2-3,6-7H2,1H3
InChIKeyRLTOKYMJIFVEOB-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.48
Rot. Bonds6

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

4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol (PubChem CID 115517298) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
PubChem CID115517298
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCCC(F)(F)F)c1ccc(O)cc1O
InChIInChI=1S/C13H18F3NO2/c1-9(11-5-4-10(18)8-12(11)19)17-7-3-2-6-13(14,15)16/h4-5,8-9,17-19H,2-3,6-7H2,1H3
InChIKeyRLTOKYMJIFVEOB-UHFFFAOYSA-N
XLogP3.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.48
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-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399
4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol
CID 107316713
5-[1-(2,4-dihydroxyphenyl)ethylamino]pentanamide
CID 106234212
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
4-[1-(3-cyclopentylpropylamino)ethyl]benzene-1,3-diol
CID 106008680
3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol
CID 113326927
2-[1-(4,4,4-trifluorobutylamino)ethyl]naphthalen-1-ol
CID 115516053
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol (CID 115517298) is 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol is CC(NCCCCC(F)(F)F)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol?
The InChIKey is RLTOKYMJIFVEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-9(11-5-4-10(18)8-12(11)19)17-7-3-2-6-13(14,15)16/h4-5,8-9,17-19H,2-3,6-7H2,1H3.
What are the key properties of 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol?
4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol has a molecular weight of 277.29 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 115517298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).