(E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol

C10H16ClF3O — CID 162590684

IUPAC(E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol
SMILESC/C(CC[C@@H](C)Cl)=C(/C)C(O)C(F)(F)F
InChIInChI=1S/C10H16ClF3O/c1-6(4-5-7(2)11)8(3)9(15)10(12,13)14/h7,9,15H,4-5H2,1-3H3/b8-6+/t7-,9?/m1/s1
InChIKeyXNJDHESOXQEYDT-CPPZRPHLSA-N
MW244.68 g/mol
LogP3.65
Rot. Bonds4

About (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol

(E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol (PubChem CID 162590684) has the molecular formula C10H16ClF3O and a molecular weight of 244.68 g/mol. Its IUPAC name is (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol.

Molecular Properties

Compound Name(E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol
PubChem CID162590684
Molecular FormulaC10H16ClF3O
Molecular Weight244.68 g/mol
Exact Mass244.08
IUPAC Name(E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol
SMILESC/C(CC[C@@H](C)Cl)=C(/C)C(O)C(F)(F)F
InChIInChI=1S/C10H16ClF3O/c1-6(4-5-7(2)11)8(3)9(15)10(12,13)14/h7,9,15H,4-5H2,1-3H3/b8-6+/t7-,9?/m1/s1
InChIKeyXNJDHESOXQEYDT-CPPZRPHLSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol?
The IUPAC name of (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol (CID 162590684) is (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol.
What is the SMILES notation for (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol?
The canonical SMILES for (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol is C/C(CC[C@@H](C)Cl)=C(/C)C(O)C(F)(F)F.
What is the InChIKey of (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol?
The InChIKey is XNJDHESOXQEYDT-CPPZRPHLSA-N. The full InChI is InChI=1S/C10H16ClF3O/c1-6(4-5-7(2)11)8(3)9(15)10(12,13)14/h7,9,15H,4-5H2,1-3H3/b8-6+/t7-,9?/m1/s1.
What are the key properties of (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol?
(E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol has a molecular weight of 244.68 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-7-chloro-1,1,1-trifluoro-3,4-dimethyloct-3-en-2-ol is sourced from PubChem (CID 162590684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).