1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene

C14H15F7O — CID 137410439

IUPAC1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)C(F)(F)C(CC)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H15F7O/c1-4-6(3)14(20,21)7(5-2)22-13-11(18)9(16)8(15)10(17)12(13)19/h6-7H,4-5H2,1-3H3
InChIKeyLERYSFLSNAFPOJ-UHFFFAOYSA-N
MW332.26 g/mol
LogP5.22
Rot. Bonds6

About 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene

1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene (PubChem CID 137410439) has the molecular formula C14H15F7O and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene
PubChem CID137410439
Molecular FormulaC14H15F7O
Molecular Weight332.26 g/mol
Exact Mass332.10
IUPAC Name1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene
SMILESCCC(C)C(F)(F)C(CC)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H15F7O/c1-4-6(3)14(20,21)7(5-2)22-13-11(18)9(16)8(15)10(17)12(13)19/h6-7H,4-5H2,1-3H3
InChIKeyLERYSFLSNAFPOJ-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.26
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene (CID 137410439) is 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene is CCC(C)C(F)(F)C(CC)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene?
The InChIKey is LERYSFLSNAFPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F7O/c1-4-6(3)14(20,21)7(5-2)22-13-11(18)9(16)8(15)10(17)12(13)19/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene?
1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene has a molecular weight of 332.26 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-5-methylheptan-3-yl)oxy-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 137410439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).