3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol

C11H12F3NO3 — CID 61044736

IUPAC3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol
SMILESOCC1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)4-15-10(5-16)6-18-9-3-7(17)1-2-8(9)10/h1-3,15-17H,4-6H2
InChIKeyKRBYXOPVYXCKIR-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.12
Rot. Bonds3

About 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol

3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol (PubChem CID 61044736) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol.

Molecular Properties

Compound Name3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol
PubChem CID61044736
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol
SMILESOCC1(NCC(F)(F)F)COc2cc(O)ccc21
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)4-15-10(5-16)6-18-9-3-7(17)1-2-8(9)10/h1-3,15-17H,4-6H2
InChIKeyKRBYXOPVYXCKIR-UHFFFAOYSA-N
XLogP1.12
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 147636204
(2R,3R,4R,5R)-2-(2,4-dimethoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44569923
2,3,4,5-Tetrahydro-1,4-benzoxazepin-8-ol hydrochloride
CID 119031030
3-[(2,4-Dimethoxyphenyl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 61530126
6-(difluoromethoxy)-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 63096914
6-(Difluoromethoxy)-2,3-dihydro-1-benzofuran-3-amine
CID 63097077
[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
CID 67086101
2-(2,6-Dimethoxyphenyl)-2-((4-(trifluoromethoxy)benzyl)-amino)ethanol
CID 69085706
N-[2-[4-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-methoxyphenoxy]ethyl]-3-fluoropropan-1-amine
CID 149117404
N-[6-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1-benzofuran-3-yl]prop-2-enamide
CID 151999378
6-(Trifluoromethoxy)-2,3-dihydrobenzofuran-3-amine hydrochloride
CID 156022613
(3R)-N-methyl-6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-amine
CID 164867347

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol?
The IUPAC name of 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol (CID 61044736) is 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol.
What is the SMILES notation for 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol?
The canonical SMILES for 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol is OCC1(NCC(F)(F)F)COc2cc(O)ccc21.
What is the InChIKey of 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol?
The InChIKey is KRBYXOPVYXCKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c12-11(13,14)4-15-10(5-16)6-18-9-3-7(17)1-2-8(9)10/h1-3,15-17H,4-6H2.
What are the key properties of 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol?
3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol has a molecular weight of 263.21 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3-(2,2,2-trifluoroethylamino)-2H-1-benzofuran-6-ol is sourced from PubChem (CID 61044736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).