2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate

C16H21F6IO3 — CID 137452840

IUPAC2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCCC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F6IO3/c1-2-12(23)13(24)26-4-3-8-5-10-6-9(8)7-11(10)14(25,15(17,18)19)16(20,21)22/h8-12,25H,2-7H2,1H3
InChIKeyVFAXPKJFECJCAS-UHFFFAOYSA-N
MW502.23 g/mol
LogP4.65
Rot. Bonds6

About 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate

2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate (PubChem CID 137452840) has the molecular formula C16H21F6IO3 and a molecular weight of 502.23 g/mol. Its IUPAC name is 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate.

Molecular Properties

Compound Name2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate
PubChem CID137452840
Molecular FormulaC16H21F6IO3
Molecular Weight502.23 g/mol
Exact Mass502.04
IUPAC Name2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate
SMILESCCC(I)C(=O)OCCC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F6IO3/c1-2-12(23)13(24)26-4-3-8-5-10-6-9(8)7-11(10)14(25,15(17,18)19)16(20,21)22/h8-12,25H,2-7H2,1H3
InChIKeyVFAXPKJFECJCAS-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.23
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate?
The IUPAC name of 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate (CID 137452840) is 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate.
What is the SMILES notation for 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate?
The canonical SMILES for 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate is CCC(I)C(=O)OCCC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate?
The InChIKey is VFAXPKJFECJCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F6IO3/c1-2-12(23)13(24)26-4-3-8-5-10-6-9(8)7-11(10)14(25,15(17,18)19)16(20,21)22/h8-12,25H,2-7H2,1H3.
What are the key properties of 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate?
2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate has a molecular weight of 502.23 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]ethyl 2-iodobutanoate is sourced from PubChem (CID 137452840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).