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

C12H16F3NO2 — CID 113321749

IUPAC4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCCCC(F)(F)F)c(O)c1
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)5-1-2-6-16-8-9-3-4-10(17)7-11(9)18/h3-4,7,16-18H,1-2,5-6,8H2
InChIKeyNFLWCLWKPORZRG-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.92
Rot. Bonds6

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

4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol (PubChem CID 113321749) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
PubChem CID113321749
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCCCC(F)(F)F)c(O)c1
InChIInChI=1S/C12H16F3NO2/c13-12(14,15)5-1-2-6-16-8-9-3-4-10(17)7-11(9)18/h3-4,7,16-18H,1-2,5-6,8H2
InChIKeyNFLWCLWKPORZRG-UHFFFAOYSA-N
XLogP2.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.92
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-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
2-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491381
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
CID 115614389
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
4,4,4-trifluoro-N-[(5-fluoro-2-methylphenyl)methyl]butan-1-amine
CID 113356259
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
CID 28726669
N-[(2-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113326356
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol (CID 113321749) is 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol is Oc1ccc(CNCCCCC(F)(F)F)c(O)c1.
What is the InChIKey of 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol?
The InChIKey is NFLWCLWKPORZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c13-12(14,15)5-1-2-6-16-8-9-3-4-10(17)7-11(9)18/h3-4,7,16-18H,1-2,5-6,8H2.
What are the key properties of 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol?
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol has a molecular weight of 263.26 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 113321749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).