2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile

C15H17F3INO2 — CID 174380097

IUPAC2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile
SMILESCOC(C)C(c1c(C)c(F)c(C#N)c(F)c1F)C(C)OCI
InChIInChI=1S/C15H17F3INO2/c1-7-11(12(8(2)21-4)9(3)22-6-19)15(18)14(17)10(5-20)13(7)16/h8-9,12H,6H2,1-4H3
InChIKeyCSDNZALXLCANCH-UHFFFAOYSA-N
MW427.20 g/mol
LogP4.20
Rot. Bonds6

About 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile

2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile (PubChem CID 174380097) has the molecular formula C15H17F3INO2 and a molecular weight of 427.20 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile
PubChem CID174380097
Molecular FormulaC15H17F3INO2
Molecular Weight427.20 g/mol
Exact Mass427.03
IUPAC Name2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile
SMILESCOC(C)C(c1c(C)c(F)c(C#N)c(F)c1F)C(C)OCI
InChIInChI=1S/C15H17F3INO2/c1-7-11(12(8(2)21-4)9(3)22-6-19)15(18)14(17)10(5-20)13(7)16/h8-9,12H,6H2,1-4H3
InChIKeyCSDNZALXLCANCH-UHFFFAOYSA-N
XLogP4.20
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile?
The IUPAC name of 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile (CID 174380097) is 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile?
The canonical SMILES for 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile is COC(C)C(c1c(C)c(F)c(C#N)c(F)c1F)C(C)OCI.
What is the InChIKey of 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile?
The InChIKey is CSDNZALXLCANCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3INO2/c1-7-11(12(8(2)21-4)9(3)22-6-19)15(18)14(17)10(5-20)13(7)16/h8-9,12H,6H2,1-4H3.
What are the key properties of 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile?
2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile has a molecular weight of 427.20 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-[2-(iodomethoxy)-4-methoxypentan-3-yl]-5-methylbenzonitrile is sourced from PubChem (CID 174380097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).