1,4,4-trifluorobutan-2-yl hydrogen carbonate

C5H7F3O3 — CID 87127810

IUPAC1,4,4-trifluorobutan-2-yl hydrogen carbonate
SMILESO=C(O)OC(CF)CC(F)F
InChIInChI=1S/C5H7F3O3/c6-2-3(1-4(7)8)11-5(9)10/h3-4H,1-2H2,(H,9,10)
InChIKeyWYKBYHKMTTUKSM-UHFFFAOYSA-N
MW172.10 g/mol
LogP1.67
Rot. Bonds4

About 1,4,4-trifluorobutan-2-yl hydrogen carbonate

1,4,4-trifluorobutan-2-yl hydrogen carbonate (PubChem CID 87127810) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is 1,4,4-trifluorobutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,4,4-trifluorobutan-2-yl hydrogen carbonate
PubChem CID87127810
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name1,4,4-trifluorobutan-2-yl hydrogen carbonate
SMILESO=C(O)OC(CF)CC(F)F
InChIInChI=1S/C5H7F3O3/c6-2-3(1-4(7)8)11-5(9)10/h3-4H,1-2H2,(H,9,10)
InChIKeyWYKBYHKMTTUKSM-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,3,3-Tetrafluoropropyl hydrogen carbonate
CID 20308788
2,2-Difluoroethyl hydrogen carbonate
CID 21263419
1,2,3,3-Tetrafluoropropyl hydrogen carbonate
CID 21435693
2,2,3,3,3-Pentafluoropropyl hydrogen carbonate
CID 22067642
2,3,3-Trifluoropropyl hydrogen carbonate
CID 22169202
(2-Fluorocyclopropyl) hydrogen carbonate
CID 22435345
1,1,1-Trifluorobutan-2-yl hydrogen carbonate
CID 23111929
3,3,3-Trifluoropropyl hydrogen carbonate
CID 23217870
4,4,4-Trifluorobutyl hydrogen carbonate
CID 23442966
1,1,1-Trifluoropropan-2-yl hydrogen carbonate
CID 53705378
3,3,4,4,4-Pentafluorobutan-2-yl hydrogen carbonate
CID 53825482
1-Fluoropropan-2-yl hydrogen carbonate
CID 54192628

Frequently Asked Questions

What is the IUPAC name of 1,4,4-trifluorobutan-2-yl hydrogen carbonate?
The IUPAC name of 1,4,4-trifluorobutan-2-yl hydrogen carbonate (CID 87127810) is 1,4,4-trifluorobutan-2-yl hydrogen carbonate.
What is the SMILES notation for 1,4,4-trifluorobutan-2-yl hydrogen carbonate?
The canonical SMILES for 1,4,4-trifluorobutan-2-yl hydrogen carbonate is O=C(O)OC(CF)CC(F)F.
What is the InChIKey of 1,4,4-trifluorobutan-2-yl hydrogen carbonate?
The InChIKey is WYKBYHKMTTUKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c6-2-3(1-4(7)8)11-5(9)10/h3-4H,1-2H2,(H,9,10).
What are the key properties of 1,4,4-trifluorobutan-2-yl hydrogen carbonate?
1,4,4-trifluorobutan-2-yl hydrogen carbonate has a molecular weight of 172.10 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trifluorobutan-2-yl hydrogen carbonate is sourced from PubChem (CID 87127810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).