[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate

C11H9F4IO2 — CID 154714021

IUPAC[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
SMILESCC(F)C(I)C(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F4IO2/c1-6(12)9(16)10(17)18-8-4-2-7(3-5-8)11(13,14)15/h2-6,9H,1H3
InChIKeyLGMBEFBPZOTIHH-UHFFFAOYSA-N
MW376.09 g/mol
LogP3.77
Rot. Bonds3

About [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate

[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate (PubChem CID 154714021) has the molecular formula C11H9F4IO2 and a molecular weight of 376.09 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
PubChem CID154714021
Molecular FormulaC11H9F4IO2
Molecular Weight376.09 g/mol
Exact Mass375.96
IUPAC Name[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate
SMILESCC(F)C(I)C(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F4IO2/c1-6(12)9(16)10(17)18-8-4-2-7(3-5-8)11(13,14)15/h2-6,9H,1H3
InChIKeyLGMBEFBPZOTIHH-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

phenyl 2-[4-(trifluoromethyl)phenyl]propanoate
CID 174831640
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
1-chloroethyl [4-(trifluoromethyl)phenyl] carbonate
CID 90353996
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanamide
CID 12905997
[4-(trifluoromethyl)phenyl] (2E)-5-methyl-3-[4-(trifluoromethyl)phenoxy]hexa-2,4-dienoate
CID 56838966
N-[4-(trifluoromethyl)phenoxy]acetamide
CID 162546353
[3,5-bis(trifluoromethyl)phenyl] 2-methylpropanoate
CID 87431527
[4-(trifluoromethyl)phenyl] prop-2-ynoate
CID 87293499
methyl (Z)-2-[4-(trifluoromethyl)phenoxy]but-2-enoate
CID 132597599

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate (CID 154714021) is [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate is CC(F)C(I)C(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate?
The InChIKey is LGMBEFBPZOTIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4IO2/c1-6(12)9(16)10(17)18-8-4-2-7(3-5-8)11(13,14)15/h2-6,9H,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate?
[4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate has a molecular weight of 376.09 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 3-fluoro-2-iodobutanoate is sourced from PubChem (CID 154714021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).