3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate

C15H12BrF17O2 — CID 88547820

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
SMILESCCC(C)(Br)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12BrF17O2/c1-3-7(2,16)6(34)35-5-4-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h3-5H2,1-2H3
InChIKeyCLZASFHMOIZJLF-UHFFFAOYSA-N
MW627.13 g/mol
LogP7.49
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate (PubChem CID 88547820) has the molecular formula C15H12BrF17O2 and a molecular weight of 627.13 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
PubChem CID88547820
Molecular FormulaC15H12BrF17O2
Molecular Weight627.13 g/mol
Exact Mass625.97
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
SMILESCCC(C)(Br)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H12BrF17O2/c1-3-7(2,16)6(34)35-5-4-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h3-5H2,1-2H3
InChIKeyCLZASFHMOIZJLF-UHFFFAOYSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.13
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-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

Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
CID 99769714
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 89361424
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate;3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,2-dimethylbutanoate
CID 91083160
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 88902065
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
CID 59449605
CID 59449605

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate (CID 88547820) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate is CCC(C)(Br)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate?
The InChIKey is CLZASFHMOIZJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF17O2/c1-3-7(2,16)6(34)35-5-4-8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h3-5H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate has a molecular weight of 627.13 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate is sourced from PubChem (CID 88547820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).