1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene

C11H9F6IO2 — CID 141209545

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene
SMILESCOCOC(c1cccc(I)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F6IO2/c1-19-6-20-9(10(12,13)14,11(15,16)17)7-3-2-4-8(18)5-7/h2-5H,6H2,1H3
InChIKeyPJRRTVCJRIVKOC-UHFFFAOYSA-N
MW414.08 g/mol
LogP4.23
Rot. Bonds4

About 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene

1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene (PubChem CID 141209545) has the molecular formula C11H9F6IO2 and a molecular weight of 414.08 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene
PubChem CID141209545
Molecular FormulaC11H9F6IO2
Molecular Weight414.08 g/mol
Exact Mass413.96
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene
SMILESCOCOC(c1cccc(I)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F6IO2/c1-19-6-20-9(10(12,13)14,11(15,16)17)7-3-2-4-8(18)5-7/h2-5H,6H2,1H3
InChIKeyPJRRTVCJRIVKOC-UHFFFAOYSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.08
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene
CID 21051691
4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2,6-dipropylphenol
CID 59234895
4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenol;pyridine
CID 174630958
1-iodo-3-[1,1,2,2-tetrafluoro-2-[4-[4-[1,1,2,2-tetrafluoro-2-(3-iodophenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 22336558
1-fluoro-3-iodobenzene;1-iodo-3-(trifluoromethyl)benzene
CID 161082404
2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]phenyl]ethanol
CID 59201126
N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine
CID 123292197
2-(3-iodophenyl)-2-methylpropanal
CID 117047010
3-(2-amino-1,1,1-trifluoro-4-methoxybutan-2-yl)aniline
CID 129131393
1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenyl]-1,4-diazepane
CID 87070835
[1-(3-iodophenyl)-1-methoxypropyl] carbamate
CID 175407209
N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-methylphenyl]methyl]-N-methylprop-2-en-1-amine
CID 123470625

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene (CID 141209545) is 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene is COCOC(c1cccc(I)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene?
The InChIKey is PJRRTVCJRIVKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6IO2/c1-19-6-20-9(10(12,13)14,11(15,16)17)7-3-2-4-8(18)5-7/h2-5H,6H2,1H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene?
1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene has a molecular weight of 414.08 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-3-iodobenzene is sourced from PubChem (CID 141209545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).