(2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate

C15H16F5IO2 — CID 163742979

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate
SMILESCCC(C)(I)CC(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H16F5IO2/c1-4-15(3,21)5-7(2)14(22)23-6-8-9(16)11(18)13(20)12(19)10(8)17/h7H,4-6H2,1-3H3
InChIKeyLJJVDMJAVCRSRX-UHFFFAOYSA-N
MW450.19 g/mol
LogP5.06
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate

(2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate (PubChem CID 163742979) has the molecular formula C15H16F5IO2 and a molecular weight of 450.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate
PubChem CID163742979
Molecular FormulaC15H16F5IO2
Molecular Weight450.19 g/mol
Exact Mass450.01
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate
SMILESCCC(C)(I)CC(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H16F5IO2/c1-4-15(3,21)5-7(2)14(22)23-6-8-9(16)11(18)13(20)12(19)10(8)17/h7H,4-6H2,1-3H3
InChIKeyLJJVDMJAVCRSRX-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.19
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 78283
CID 78283
CID 606785
CID 606785
CID 15724815
CID 15724815
CID 11501140
CID 11501140
CID 86130863
CID 86130863
CID 14122983
CID 14122983
CID 530987
CID 530987
CID 545002
CID 545002
CID 545003
CID 545003
CID 546638
CID 546638
CID 606803
CID 606803
CID 607060
CID 607060

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate (CID 163742979) is (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate is CCC(C)(I)CC(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate?
The InChIKey is LJJVDMJAVCRSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5IO2/c1-4-15(3,21)5-7(2)14(22)23-6-8-9(16)11(18)13(20)12(19)10(8)17/h7H,4-6H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate has a molecular weight of 450.19 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 4-iodo-2,4-dimethylhexanoate is sourced from PubChem (CID 163742979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).