(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate

C11H10F3IO3 — CID 141312827

IUPAC(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate
SMILESCOc1ccc(OC(=O)C(I)CC(F)(F)F)cc1
InChIInChI=1S/C11H10F3IO3/c1-17-7-2-4-8(5-3-7)18-10(16)9(15)6-11(12,13)14/h2-5,9H,6H2,1H3
InChIKeyPPHFCSNEDJBDBR-UHFFFAOYSA-N
MW374.10 g/mol
LogP3.36
Rot. Bonds4

About (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate

(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate (PubChem CID 141312827) has the molecular formula C11H10F3IO3 and a molecular weight of 374.10 g/mol. Its IUPAC name is (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate
PubChem CID141312827
Molecular FormulaC11H10F3IO3
Molecular Weight374.10 g/mol
Exact Mass373.96
IUPAC Name(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate
SMILESCOc1ccc(OC(=O)C(I)CC(F)(F)F)cc1
InChIInChI=1S/C11H10F3IO3/c1-17-7-2-4-8(5-3-7)18-10(16)9(15)6-11(12,13)14/h2-5,9H,6H2,1H3
InChIKeyPPHFCSNEDJBDBR-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.10
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
(4-hydroxyphenyl) 2-iodobutanoate
CID 126723622
[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
CID 101439532
(4-methoxyphenyl) (2S)-2-amino-3-methyl-3-sulfanylbutanoate
CID 54071151
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
CID 129404550
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
CID 142461311
[4-(4-methoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54049313
[3,3,3-trifluoro-1-(4-methoxyphenyl)propyl]hydrazine
CID 105206009
2-amino-2-(4-methoxyphenyl)-N-[(3R)-1,1,1-trifluoro-4-methylpentan-3-yl]acetamide
CID 145361290
bis(4-methoxyphenyl) propanedioate
CID 12000137

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate?
The IUPAC name of (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate (CID 141312827) is (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate.
What is the SMILES notation for (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate?
The canonical SMILES for (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate is COc1ccc(OC(=O)C(I)CC(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate?
The InChIKey is PPHFCSNEDJBDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3IO3/c1-17-7-2-4-8(5-3-7)18-10(16)9(15)6-11(12,13)14/h2-5,9H,6H2,1H3.
What are the key properties of (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate?
(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate has a molecular weight of 374.10 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate is sourced from PubChem (CID 141312827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).