2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol

C13H15ClFNO2 — CID 166892349

IUPAC2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
SMILESCNC(CCl)C(O)(CF)c1ccc2ccoc2c1
InChIInChI=1S/C13H15ClFNO2/c1-16-12(7-14)13(17,8-15)10-3-2-9-4-5-18-11(9)6-10/h2-6,12,16-17H,7-8H2,1H3
InChIKeyCTOQDTSBZZRWIH-UHFFFAOYSA-N
MW271.72 g/mol
LogP2.42
Rot. Bonds5

About 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol

2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol (PubChem CID 166892349) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol.

Molecular Properties

Compound Name2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
PubChem CID166892349
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
SMILESCNC(CCl)C(O)(CF)c1ccc2ccoc2c1
InChIInChI=1S/C13H15ClFNO2/c1-16-12(7-14)13(17,8-15)10-3-2-9-4-5-18-11(9)6-10/h2-6,12,16-17H,7-8H2,1H3
InChIKeyCTOQDTSBZZRWIH-UHFFFAOYSA-N
XLogP2.42
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.42
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

3-(1-benzofuran-6-yl)-3-methyl-2-(methylamino)butan-1-ol
CID 168924273
3-(1-benzofuran-6-yl)-3,4,4-trifluoro-2-(methylamino)butan-1-ol
CID 166892359
1-(1-benzofuran-6-yl)-3-chloro-2-(methylamino)propan-1-one
CID 166892590
3-(1-benzofuran-6-yl)-2-(ethylamino)butane-1,3-diol
CID 166892615
3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol
CID 166892730
1-(1-benzofuran-6-yl)-4-fluoro-2-(methylamino)butane-1,3-diol
CID 175898313
3-(1-benzofuran-6-yl)-4-fluoro-N-methylbutan-2-amine
CID 166892557
CID 168924235
CID 168924235
1-(1-benzofuran-6-yl)-3,3,3-trichloro-2-(methylamino)propan-1-ol
CID 166892374
1-(1-benzofuran-6-yl)-N-methylpropan-2-amine;methanol
CID 168924242
3-(1-benzofuran-5-yl)-2-(methylamino)heptan-3-ol;2-(1-benzofuran-5-yl)-1,1,1-trichloro-3-(methylamino)butan-2-ol;fluoromethane
CID 168926057
2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol
CID 166892525

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol?
The IUPAC name of 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol (CID 166892349) is 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol.
What is the SMILES notation for 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol?
The canonical SMILES for 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol is CNC(CCl)C(O)(CF)c1ccc2ccoc2c1.
What is the InChIKey of 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol?
The InChIKey is CTOQDTSBZZRWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-16-12(7-14)13(17,8-15)10-3-2-9-4-5-18-11(9)6-10/h2-6,12,16-17H,7-8H2,1H3.
What are the key properties of 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol?
2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol has a molecular weight of 271.72 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol is sourced from PubChem (CID 166892349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).