3-methylbut-2-enyl 5-fluoro-2-iodobenzoate

C12H12FIO2 — CID 163211172

IUPAC3-methylbut-2-enyl 5-fluoro-2-iodobenzoate
SMILESCC(C)=CCOC(=O)c1cc(F)ccc1I
InChIInChI=1S/C12H12FIO2/c1-8(2)5-6-16-12(15)10-7-9(13)3-4-11(10)14/h3-5,7H,6H2,1-2H3
InChIKeyFBOWTTCEBHAGFN-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.55
Rot. Bonds3

About 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate

3-methylbut-2-enyl 5-fluoro-2-iodobenzoate (PubChem CID 163211172) has the molecular formula C12H12FIO2 and a molecular weight of 334.13 g/mol. Its IUPAC name is 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 5-fluoro-2-iodobenzoate
PubChem CID163211172
Molecular FormulaC12H12FIO2
Molecular Weight334.13 g/mol
Exact Mass333.99
IUPAC Name3-methylbut-2-enyl 5-fluoro-2-iodobenzoate
SMILESCC(C)=CCOC(=O)c1cc(F)ccc1I
InChIInChI=1S/C12H12FIO2/c1-8(2)5-6-16-12(15)10-7-9(13)3-4-11(10)14/h3-5,7H,6H2,1-2H3
InChIKeyFBOWTTCEBHAGFN-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 155601461
CID 155601461
4-fluoro-1-iodo-2-prop-1-en-2-ylbenzene
CID 164896501
5-fluoro-2-(3-methylbut-2-enoxy)benzaldehyde
CID 91619201
ethyl 2-iodo-5-(2-oxopropyl)benzoate
CID 134642714
1-(5-fluoro-2-iodophenyl)propan-2-one
CID 118852730
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-fluoro-2-iodobenzoate
CID 170392995
propyl 2,5-difluorobenzoate
CID 43416946
5-fluoro-2-(3-methylbut-2-enylamino)benzoic acid
CID 106197911
dibutyl 4-fluorobenzene-1,2-dicarboxylate
CID 23502472
2,2-dimethylpropyl 2,5-difluorobenzoate
CID 91716897

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate?
The IUPAC name of 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate (CID 163211172) is 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate.
What is the SMILES notation for 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate?
The canonical SMILES for 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate is CC(C)=CCOC(=O)c1cc(F)ccc1I.
What is the InChIKey of 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate?
The InChIKey is FBOWTTCEBHAGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIO2/c1-8(2)5-6-16-12(15)10-7-9(13)3-4-11(10)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate?
3-methylbut-2-enyl 5-fluoro-2-iodobenzoate has a molecular weight of 334.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 5-fluoro-2-iodobenzoate is sourced from PubChem (CID 163211172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).