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

C30H40Cl3FN2O4 — CID 168926057

IUPAC3-(1-benzofuran-5-yl)-2-(methylamino)heptan-3-ol;2-(1-benzofuran-5-yl)-1,1,1-trichloro-3-(methylamino)butan-2-ol;fluoromethane
SMILESCCCCC(O)(c1ccc2occc2c1)C(C)NC.CF.CNC(C)C(O)(c1ccc2occc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H23NO2.C13H14Cl3NO2.CH3F/c1-4-5-9-16(18,12(2)17-3)14-6-7-15-13(11-14)8-10-19-15;1-8(17-2)12(18,13(14,15)16)10-3-4-11-9(7-10)5-6-19-11;1-2/h6-8,10-12,17-18H,4-5,9H2,1-3H3;3-8,17-18H,1-2H3;1H3
InChIKeyDAXJSIJYSNMHKK-UHFFFAOYSA-N
MW618.02 g/mol
LogP7.60
Rot. Bonds9

About 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

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 (PubChem CID 168926057) has the molecular formula C30H40Cl3FN2O4 and a molecular weight of 618.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-2-(methylamino)heptan-3-ol;2-(1-benzofuran-5-yl)-1,1,1-trichloro-3-(methylamino)butan-2-ol;fluoromethane
PubChem CID168926057
Molecular FormulaC30H40Cl3FN2O4
Molecular Weight618.02 g/mol
Exact Mass616.20
IUPAC Name3-(1-benzofuran-5-yl)-2-(methylamino)heptan-3-ol;2-(1-benzofuran-5-yl)-1,1,1-trichloro-3-(methylamino)butan-2-ol;fluoromethane
SMILESCCCCC(O)(c1ccc2occc2c1)C(C)NC.CF.CNC(C)C(O)(c1ccc2occc2c1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H23NO2.C13H14Cl3NO2.CH3F/c1-4-5-9-16(18,12(2)17-3)14-6-7-15-13(11-14)8-10-19-15;1-8(17-2)12(18,13(14,15)16)10-3-4-11-9(7-10)5-6-19-11;1-2/h6-8,10-12,17-18H,4-5,9H2,1-3H3;3-8,17-18H,1-2H3;1H3
InChIKeyDAXJSIJYSNMHKK-UHFFFAOYSA-N
XLogP7.60
TPSA90.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.02
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-(1-benzofuran-5-yl)-2-(ethylamino)heptane-1,3-diol
CID 163422710
3-(1-benzofuran-5-yl)-3-fluoro-N-methylpentan-2-amine
CID 163640119
2-(1-benzofuran-5-yl)-1,1-dichloro-3-(methylamino)butan-2-ol
CID 166892525
3-(1-benzofuran-5-yl)-4,4,4-trifluoro-N,3-dimethylbutan-2-amine
CID 166892409
2-(1-benzofuran-5-yl)-2-fluoro-N-methylpentan-1-amine
CID 168924156
3-(1-benzofuran-5-yl)-N-ethyl-3-methylhexan-2-amine
CID 166892377
3-(1-benzofuran-5-yl)-4-chloro-3-methyl-2-(methylamino)butan-1-ol
CID 166892730
2-(1-benzofuran-5-yl)-N-ethyl-2-methylpentan-1-amine;ruthenium(1+)
CID 168924316
3-(1-benzofuran-5-yl)-4,4,4-trichloro-2-(ethylamino)-3-methylbutan-1-ol
CID 166892759
2-(1-benzofuran-6-yl)-4-chloro-1-fluoro-3-(methylamino)butan-2-ol
CID 166892349
3-(1-benzofuran-5-yl)-4,4-dichloro-2-(ethylamino)butane-1,3-diol
CID 163660314
2-(1-benzofuran-5-yl)-2,3,3,3-tetrafluoro-N-methylpropan-1-amine
CID 168924203

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(O)(c1ccc2occc2c1)C(C)NC.CF.CNC(C)C(O)(c1ccc2occc2c1)C(Cl)(Cl)Cl.
What is the InChIKey of 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?
The InChIKey is DAXJSIJYSNMHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C13H14Cl3NO2.CH3F/c1-4-5-9-16(18,12(2)17-3)14-6-7-15-13(11-14)8-10-19-15;1-8(17-2)12(18,13(14,15)16)10-3-4-11-9(7-10)5-6-19-11;1-2/h6-8,10-12,17-18H,4-5,9H2,1-3H3;3-8,17-18H,1-2H3;1H3.
What are the key properties of 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?
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 has a molecular weight of 618.02 g/mol, XLogP of 7.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168926057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).