1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol

C12H12Cl3NO2 — CID 166892374

IUPAC1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol
SMILESCNC(C(O)c1ccc2ccoc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO2/c1-16-11(12(13,14)15)10(17)8-3-2-7-4-5-18-9(7)6-8/h2-6,10-11,16-17H,1H3
InChIKeyYCBBPPLCEWLSDV-UHFFFAOYSA-N
MW308.59 g/mol
LogP3.42
Rot. Bonds3

About 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol

1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol (PubChem CID 166892374) has the molecular formula C12H12Cl3NO2 and a molecular weight of 308.59 g/mol. Its IUPAC name is 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol
PubChem CID166892374
Molecular FormulaC12H12Cl3NO2
Molecular Weight308.59 g/mol
Exact Mass306.99
IUPAC Name1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol
SMILESCNC(C(O)c1ccc2ccoc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3NO2/c1-16-11(12(13,14)15)10(17)8-3-2-7-4-5-18-9(7)6-8/h2-6,10-11,16-17H,1H3
InChIKeyYCBBPPLCEWLSDV-UHFFFAOYSA-N
XLogP3.42
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol
CID 175898313
1-(1-benzofuran-6-yl)-4-chloro-2-(ethylamino)butan-1-ol
CID 163780853
CID 168924175
CID 168924175
3-(1-benzofuran-6-yl)-4-fluoro-N-methylbutan-2-amine
CID 166892557
2-(1-benzofuran-6-yl)-3-methylbutanenitrile
CID 54066355
1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
CID 166892590
3-(1-benzofuran-6-yl)-3-methyl-2-(methylamino)butan-1-ol
CID 168924273
1-(1-benzofuran-6-yl)-N-methylpropan-2-amine;methanol
CID 168924242
diethyl 2-(1-benzofuran-6-yl)propanedioate
CID 166892758
2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
CID 166892349
1-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(methylamino)butan-1-one
CID 166892596
3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
CID 166892359

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol?
The IUPAC name of 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol (CID 166892374) is 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol.
What is the SMILES notation for 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol?
The canonical SMILES for 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol is CNC(C(O)c1ccc2ccoc2c1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol?
The InChIKey is YCBBPPLCEWLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO2/c1-16-11(12(13,14)15)10(17)8-3-2-7-4-5-18-9(7)6-8/h2-6,10-11,16-17H,1H3.
What are the key properties of 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol?
1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol has a molecular weight of 308.59 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol is sourced from PubChem (CID 166892374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).