6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane

C16H26BCl2F9O2 — CID 159559782

IUPAC6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane
SMILESC1CCOC1.FB(F)F.FC(F)(F)CCCCCCl.O=C(CCCCCl)C(F)(F)F
InChIInChI=1S/C6H8ClF3O.C6H10ClF3.C4H8O.BF3/c7-4-2-1-3-5(11)6(8,9)10;7-5-3-1-2-4-6(8,9)10;1-2-4-5-3-1;2-1(3)4/h1-4H2;1-5H2;1-4H2;
InChIKeyMGLNASHQOGKTRI-UHFFFAOYSA-N
MW503.08 g/mol
LogP7.55
Rot. Bonds8

About 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane

6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane (PubChem CID 159559782) has the molecular formula C16H26BCl2F9O2 and a molecular weight of 503.08 g/mol. Its IUPAC name is 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane.

Molecular Properties

Compound Name6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane
PubChem CID159559782
Molecular FormulaC16H26BCl2F9O2
Molecular Weight503.08 g/mol
Exact Mass502.13
IUPAC Name6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane
SMILESC1CCOC1.FB(F)F.FC(F)(F)CCCCCCl.O=C(CCCCCl)C(F)(F)F
InChIInChI=1S/C6H8ClF3O.C6H10ClF3.C4H8O.BF3/c7-4-2-1-3-5(11)6(8,9)10;7-5-3-1-2-4-6(8,9)10;1-2-4-5-3-1;2-1(3)4/h1-4H2;1-5H2;1-4H2;
InChIKeyMGLNASHQOGKTRI-UHFFFAOYSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.08
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane?
The IUPAC name of 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane (CID 159559782) is 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane.
What is the SMILES notation for 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane?
The canonical SMILES for 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane is C1CCOC1.FB(F)F.FC(F)(F)CCCCCCl.O=C(CCCCCl)C(F)(F)F.
What is the InChIKey of 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane?
The InChIKey is MGLNASHQOGKTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClF3O.C6H10ClF3.C4H8O.BF3/c7-4-2-1-3-5(11)6(8,9)10;7-5-3-1-2-4-6(8,9)10;1-2-4-5-3-1;2-1(3)4/h1-4H2;1-5H2;1-4H2;.
What are the key properties of 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane?
6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane has a molecular weight of 503.08 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1,1-trifluorohexane;6-chloro-1,1,1-trifluorohexan-2-one;oxolane;trifluoroborane is sourced from PubChem (CID 159559782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).