1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene

C13H12ClF7O — CID 156763353

IUPAC1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClF7O/c1-10(22-2,8-4-3-5-9(14)6-8)7-11(15,16)12(17,18)13(19,20)21/h3-6H,7H2,1-2H3
InChIKeyUONMUMPYUHHSED-UHFFFAOYSA-N
MW352.68 g/mol
LogP5.42
Rot. Bonds5

About 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene

1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene (PubChem CID 156763353) has the molecular formula C13H12ClF7O and a molecular weight of 352.68 g/mol. Its IUPAC name is 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
PubChem CID156763353
Molecular FormulaC13H12ClF7O
Molecular Weight352.68 g/mol
Exact Mass352.05
IUPAC Name1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClF7O/c1-10(22-2,8-4-3-5-9(14)6-8)7-11(15,16)12(17,18)13(19,20)21/h3-6H,7H2,1-2H3
InChIKeyUONMUMPYUHHSED-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.68
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The IUPAC name of 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene (CID 156763353) is 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene.
What is the SMILES notation for 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The canonical SMILES for 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene is COC(C)(CC(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
The InChIKey is UONMUMPYUHHSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF7O/c1-10(22-2,8-4-3-5-9(14)6-8)7-11(15,16)12(17,18)13(19,20)21/h3-6H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene?
1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene has a molecular weight of 352.68 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene is sourced from PubChem (CID 156763353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).