bis(1,1,1-trifluorohexan-3-yl) carbonate

C13H20F6O3 — CID 87132010

IUPACbis(1,1,1-trifluorohexan-3-yl) carbonate
SMILESCCCC(CC(F)(F)F)OC(=O)OC(CCC)CC(F)(F)F
InChIInChI=1S/C13H20F6O3/c1-3-5-9(7-12(14,15)16)21-11(20)22-10(6-4-2)8-13(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyAISMSPZSGRRTRV-UHFFFAOYSA-N
MW338.29 g/mol
LogP5.38
Rot. Bonds8

About bis(1,1,1-trifluorohexan-3-yl) carbonate

bis(1,1,1-trifluorohexan-3-yl) carbonate (PubChem CID 87132010) has the molecular formula C13H20F6O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is bis(1,1,1-trifluorohexan-3-yl) carbonate.

Molecular Properties

Compound Namebis(1,1,1-trifluorohexan-3-yl) carbonate
PubChem CID87132010
Molecular FormulaC13H20F6O3
Molecular Weight338.29 g/mol
Exact Mass338.13
IUPAC Namebis(1,1,1-trifluorohexan-3-yl) carbonate
SMILESCCCC(CC(F)(F)F)OC(=O)OC(CCC)CC(F)(F)F
InChIInChI=1S/C13H20F6O3/c1-3-5-9(7-12(14,15)16)21-11(20)22-10(6-4-2)8-13(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyAISMSPZSGRRTRV-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze bis(1,1,1-trifluorohexan-3-yl) 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

2,2,3,3,4,4,5,5-Octafluoropentyl ethyl carbonate
CID 14533042
Hexan-3-yl propyl carbonate
CID 91694016
Ethyl hexan-3-yl carbonate
CID 23451726
Fluoromethyl 1,1,1-trifluorobutan-2-yl carbonate
CID 23590305
Bis(3,3,4,4,4-pentafluorobutan-2-yl) carbonate
CID 56994089
Bis(1,1,1-trifluoropropan-2-yl) carbonate
CID 57226030
Bis(2,2-difluorobutyl) carbonate
CID 87127816
Bis(1,1,1-trifluorobutan-2-yl) carbonate
CID 87128150
Bis(1,1,1-trifluoropentan-2-yl) carbonate
CID 87131829
Bis(6-fluorohexan-3-yl) carbonate
CID 87131876
Bis(5,5,6,6,6-pentafluorohexan-3-yl) carbonate
CID 87131927
5,5,6,6,6-Pentafluorohexan-3-yl hydrogen carbonate
CID 87131928

Frequently Asked Questions

What is the IUPAC name of bis(1,1,1-trifluorohexan-3-yl) carbonate?
The IUPAC name of bis(1,1,1-trifluorohexan-3-yl) carbonate (CID 87132010) is bis(1,1,1-trifluorohexan-3-yl) carbonate.
What is the SMILES notation for bis(1,1,1-trifluorohexan-3-yl) carbonate?
The canonical SMILES for bis(1,1,1-trifluorohexan-3-yl) carbonate is CCCC(CC(F)(F)F)OC(=O)OC(CCC)CC(F)(F)F.
What is the InChIKey of bis(1,1,1-trifluorohexan-3-yl) carbonate?
The InChIKey is AISMSPZSGRRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O3/c1-3-5-9(7-12(14,15)16)21-11(20)22-10(6-4-2)8-13(17,18)19/h9-10H,3-8H2,1-2H3.
What are the key properties of bis(1,1,1-trifluorohexan-3-yl) carbonate?
bis(1,1,1-trifluorohexan-3-yl) carbonate has a molecular weight of 338.29 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,1-trifluorohexan-3-yl) carbonate is sourced from PubChem (CID 87132010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).