3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde

C11H8F5IO3 — CID 176508000

IUPAC3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde
SMILESCOc1cc(C=O)cc(I)c1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F5IO3/c1-19-8-3-6(4-18)2-7(17)9(8)20-5-10(12,13)11(14,15)16/h2-4H,5H2,1H3
InChIKeyTVILUORXOJTGJK-UHFFFAOYSA-N
MW410.08 g/mol
LogP3.69
Rot. Bonds5

About 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde

3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde (PubChem CID 176508000) has the molecular formula C11H8F5IO3 and a molecular weight of 410.08 g/mol. Its IUPAC name is 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde.

Molecular Properties

Compound Name3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde
PubChem CID176508000
Molecular FormulaC11H8F5IO3
Molecular Weight410.08 g/mol
Exact Mass409.94
IUPAC Name3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde
SMILESCOc1cc(C=O)cc(I)c1OCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H8F5IO3/c1-19-8-3-6(4-18)2-7(17)9(8)20-5-10(12,13)11(14,15)16/h2-4H,5H2,1H3
InChIKeyTVILUORXOJTGJK-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.08
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-iodo-5-methoxy-4-(2-methylprop-2-enoxy)benzaldehyde
CID 1247963
3-iodo-5-methoxy-4-(3-phenylprop-2-enoxy)benzaldehyde
CID 2975320
tert-butyl N-[2-(4-formyl-2-iodo-6-methoxyphenoxy)ethyl]carbamate
CID 126622091
4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 598181
3-[(4-formyl-2-iodo-6-methoxyphenoxy)methyl]benzonitrile
CID 28690184
4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 4770099
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
3-ethoxy-5-iodo-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 165353614
3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616040
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
N-(4-chlorophenyl)-2-(4-formyl-2-iodo-6-methoxyphenoxy)acetamide
CID 17202159

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde?
The IUPAC name of 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde (CID 176508000) is 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde.
What is the SMILES notation for 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde?
The canonical SMILES for 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde is COc1cc(C=O)cc(I)c1OCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde?
The InChIKey is TVILUORXOJTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5IO3/c1-19-8-3-6(4-18)2-7(17)9(8)20-5-10(12,13)11(14,15)16/h2-4H,5H2,1H3.
What are the key properties of 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde?
3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde has a molecular weight of 410.08 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methoxy-4-(2,2,3,3,3-pentafluoropropoxy)benzaldehyde is sourced from PubChem (CID 176508000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).