4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol

C11H13F4NO2 — CID 104581913

IUPAC4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol
SMILESCC(NCC(O)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C11H13F4NO2/c1-6(16-5-10(18)11(13,14)15)8-4-7(12)2-3-9(8)17/h2-4,6,10,16-18H,5H2,1H3
InChIKeyIOPOSMAQGAYLOE-UHFFFAOYSA-N
MW267.22 g/mol
LogP2.11
Rot. Bonds4

About 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol

4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol (PubChem CID 104581913) has the molecular formula C11H13F4NO2 and a molecular weight of 267.22 g/mol. Its IUPAC name is 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol
PubChem CID104581913
Molecular FormulaC11H13F4NO2
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC Name4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol
SMILESCC(NCC(O)C(F)(F)F)c1cc(F)ccc1O
InChIInChI=1S/C11H13F4NO2/c1-6(16-5-10(18)11(13,14)15)8-4-7(12)2-3-9(8)17/h2-4,6,10,16-18H,5H2,1H3
InChIKeyIOPOSMAQGAYLOE-UHFFFAOYSA-N
XLogP2.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[1-(2-methoxypropylamino)ethyl]phenol
CID 102696874
4-fluoro-2-[1-(2,2,3-trimethylbutylamino)ethyl]phenol
CID 102613622
4-fluoro-2-[(1S)-1-(2-methoxyethylamino)ethyl]phenol
CID 97050882
2-[1-[2-[cyclopropyl(methyl)amino]propylamino]ethyl]-4-fluorophenol
CID 104582321
4-fluoro-2-(1-hydrazinylethyl)phenol
CID 53402356
4-fluoro-2-[1-[(2-hydroxy-2-methylpentyl)amino]ethyl]phenol
CID 113429342
1,1,1-trifluoro-3-[1-(2-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103778620
4-fluoro-2-(1-hydroxyethyl)phenol
CID 53406163
2-[(1S)-1-[[(2R)-butan-2-yl]amino]ethyl]-4-fluorophenol
CID 97050884
3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 63902098
5-fluoro-2-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83142009
1,1,1-trifluoro-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954039

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol (CID 104581913) is 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol is CC(NCC(O)C(F)(F)F)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol?
The InChIKey is IOPOSMAQGAYLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2/c1-6(16-5-10(18)11(13,14)15)8-4-7(12)2-3-9(8)17/h2-4,6,10,16-18H,5H2,1H3.
What are the key properties of 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol?
4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol has a molecular weight of 267.22 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]phenol is sourced from PubChem (CID 104581913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).