1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene

C14H13F5O — CID 12037791

IUPAC1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene
SMILESC/C=C/C(C)=C/O[C@@H](C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O/c1-4-5-7(2)6-20-8(3)9-10(15)12(17)14(19)13(18)11(9)16/h4-6,8H,1-3H3/b5-4+,7-6+/t8-/m0/s1
InChIKeyVSVHPFMGSBCUDQ-MBFKRBPYSA-N
MW292.25 g/mol
LogP4.94
Rot. Bonds4

About 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene

1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene (PubChem CID 12037791) has the molecular formula C14H13F5O and a molecular weight of 292.25 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene
PubChem CID12037791
Molecular FormulaC14H13F5O
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene
SMILESC/C=C/C(C)=C/O[C@@H](C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O/c1-4-5-7(2)6-20-8(3)9-10(15)12(17)14(19)13(18)11(9)16/h4-6,8H,1-3H3/b5-4+,7-6+/t8-/m0/s1
InChIKeyVSVHPFMGSBCUDQ-MBFKRBPYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene (CID 12037791) is 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene is C/C=C/C(C)=C/O[C@@H](C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene?
The InChIKey is VSVHPFMGSBCUDQ-MBFKRBPYSA-N. The full InChI is InChI=1S/C14H13F5O/c1-4-5-7(2)6-20-8(3)9-10(15)12(17)14(19)13(18)11(9)16/h4-6,8H,1-3H3/b5-4+,7-6+/t8-/m0/s1.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene?
1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene has a molecular weight of 292.25 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[(1S)-1-[(1E,3E)-2-methylpenta-1,3-dienoxy]ethyl]benzene is sourced from PubChem (CID 12037791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).