[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate

C18H25F6IO3 — CID 138474334

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C2CCCCC12
InChIInChI=1S/C18H25F6IO3/c1-3-15(2,25)14(26)28-13-9-8-12(10-6-4-5-7-11(10)13)16(27,17(19,20)21)18(22,23)24/h10-13,27H,3-9H2,1-2H3
InChIKeyLCVJYYLIAPAMTI-UHFFFAOYSA-N
MW530.29 g/mol
LogP5.57
Rot. Bonds4

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate (PubChem CID 138474334) has the molecular formula C18H25F6IO3 and a molecular weight of 530.29 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate
PubChem CID138474334
Molecular FormulaC18H25F6IO3
Molecular Weight530.29 g/mol
Exact Mass530.08
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C2CCCCC12
InChIInChI=1S/C18H25F6IO3/c1-3-15(2,25)14(26)28-13-9-8-12(10-6-4-5-7-11(10)13)16(27,17(19,20)21)18(22,23)24/h10-13,27H,3-9H2,1-2H3
InChIKeyLCVJYYLIAPAMTI-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 55.57
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 [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate 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 [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate (CID 138474334) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)OC1CCC(C(O)(C(F)(F)F)C(F)(F)F)C2CCCCC12.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate?
The InChIKey is LCVJYYLIAPAMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F6IO3/c1-3-15(2,25)14(26)28-13-9-8-12(10-6-4-5-7-11(10)13)16(27,17(19,20)21)18(22,23)24/h10-13,27H,3-9H2,1-2H3.
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate has a molecular weight of 530.29 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 138474334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).