1,1,1-trifluorohexan-3-yl hydrogen carbonate

C7H11F3O3 — CID 87132011

IUPAC1,1,1-trifluorohexan-3-yl hydrogen carbonate
SMILESCCCC(CC(F)(F)F)OC(=O)O
InChIInChI=1S/C7H11F3O3/c1-2-3-5(13-6(11)12)4-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyVOLSAFMLRINLPZ-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.80
Rot. Bonds4

About 1,1,1-trifluorohexan-3-yl hydrogen carbonate

1,1,1-trifluorohexan-3-yl hydrogen carbonate (PubChem CID 87132011) has the molecular formula C7H11F3O3 and a molecular weight of 200.16 g/mol. Its IUPAC name is 1,1,1-trifluorohexan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1-trifluorohexan-3-yl hydrogen carbonate
PubChem CID87132011
Molecular FormulaC7H11F3O3
Molecular Weight200.16 g/mol
Exact Mass200.07
IUPAC Name1,1,1-trifluorohexan-3-yl hydrogen carbonate
SMILESCCCC(CC(F)(F)F)OC(=O)O
InChIInChI=1S/C7H11F3O3/c1-2-3-5(13-6(11)12)4-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyVOLSAFMLRINLPZ-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-Trifluorobutan-2-yl hydrogen carbonate
CID 23111929
1,1,1-Trifluoropropan-2-yl hydrogen carbonate
CID 53705378
2,2-Difluorobutyl hydrogen carbonate
CID 54573614
1,1,1,2,2-Pentafluoropentan-3-yl hydrogen carbonate
CID 57371101
[(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate
CID 67784801
1,1-Difluorobutan-2-yl hydrogen carbonate
CID 87091372
1,1,1-Trifluoropentan-2-yl hydrogen carbonate
CID 87131830
6-Fluorohexan-3-yl hydrogen carbonate
CID 87131877
5,5,6,6,6-Pentafluorohexan-3-yl hydrogen carbonate
CID 87131928
1-Fluoropentan-3-yl hydrogen carbonate
CID 87131935
1,1,1,4,4,5,5,5-Octafluoropentan-2-yl hydrogen carbonate
CID 87132084
5,5-Difluoropentan-2-yl hydrogen carbonate
CID 87132090

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohexan-3-yl hydrogen carbonate?
The IUPAC name of 1,1,1-trifluorohexan-3-yl hydrogen carbonate (CID 87132011) is 1,1,1-trifluorohexan-3-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1-trifluorohexan-3-yl hydrogen carbonate?
The canonical SMILES for 1,1,1-trifluorohexan-3-yl hydrogen carbonate is CCCC(CC(F)(F)F)OC(=O)O.
What is the InChIKey of 1,1,1-trifluorohexan-3-yl hydrogen carbonate?
The InChIKey is VOLSAFMLRINLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3/c1-2-3-5(13-6(11)12)4-7(8,9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 1,1,1-trifluorohexan-3-yl hydrogen carbonate?
1,1,1-trifluorohexan-3-yl hydrogen carbonate has a molecular weight of 200.16 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohexan-3-yl hydrogen carbonate is sourced from PubChem (CID 87132011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).