[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate

C9H12F6O3 — CID 99769689

IUPAC[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate
SMILESCC[C@H](C)OC(=O)OCC(F)(F)[C@H](F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-3-5(2)18-7(16)17-4-8(11,12)6(10)9(13,14)15/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyDHCPUXNPDXNKHU-WDSKDSINSA-N
MW282.18 g/mol
LogP3.47
Rot. Bonds5

About [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate

[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate (PubChem CID 99769689) has the molecular formula C9H12F6O3 and a molecular weight of 282.18 g/mol. Its IUPAC name is [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate
PubChem CID99769689
Molecular FormulaC9H12F6O3
Molecular Weight282.18 g/mol
Exact Mass282.07
IUPAC Name[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate
SMILESCC[C@H](C)OC(=O)OCC(F)(F)[C@H](F)C(F)(F)F
InChIInChI=1S/C9H12F6O3/c1-3-5(2)18-7(16)17-4-8(11,12)6(10)9(13,14)15/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyDHCPUXNPDXNKHU-WDSKDSINSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate 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

2,2,3,4,4,4-hexafluorobutyl propan-2-yl carbonate
CID 112758191
[(3R)-2,2,3,4,4,4-hexafluorobutyl] propyl carbonate
CID 99769633
butyl 2,2,3,4,4,4-hexafluorobutyl carbonate
CID 112758192
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate
CID 91739722
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
[(2S)-butan-2-yl] 3-fluoropropyl carbonate
CID 99769683
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl [(3R)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769610

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate?
The IUPAC name of [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate (CID 99769689) is [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate.
What is the SMILES notation for [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate?
The canonical SMILES for [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate is CC[C@H](C)OC(=O)OCC(F)(F)[C@H](F)C(F)(F)F.
What is the InChIKey of [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate?
The InChIKey is DHCPUXNPDXNKHU-WDSKDSINSA-N. The full InChI is InChI=1S/C9H12F6O3/c1-3-5(2)18-7(16)17-4-8(11,12)6(10)9(13,14)15/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate?
[(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate has a molecular weight of 282.18 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] [(3S)-2,2,3,4,4,4-hexafluorobutyl] carbonate is sourced from PubChem (CID 99769689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).