1,2-difluorobutyl hydrogen carbonate

C5H8F2O3 — CID 87654875

IUPAC1,2-difluorobutyl hydrogen carbonate
SMILESCCC(F)C(F)OC(=O)O
InChIInChI=1S/C5H8F2O3/c1-2-3(6)4(7)10-5(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyXTOHWNGKZPKCGM-UHFFFAOYSA-N
MW154.11 g/mol
LogP1.72
Rot. Bonds3

About 1,2-difluorobutyl hydrogen carbonate

1,2-difluorobutyl hydrogen carbonate (PubChem CID 87654875) has the molecular formula C5H8F2O3 and a molecular weight of 154.11 g/mol. Its IUPAC name is 1,2-difluorobutyl hydrogen carbonate.

Molecular Properties

Compound Name1,2-difluorobutyl hydrogen carbonate
PubChem CID87654875
Molecular FormulaC5H8F2O3
Molecular Weight154.11 g/mol
Exact Mass154.04
IUPAC Name1,2-difluorobutyl hydrogen carbonate
SMILESCCC(F)C(F)OC(=O)O
InChIInChI=1S/C5H8F2O3/c1-2-3(6)4(7)10-5(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyXTOHWNGKZPKCGM-UHFFFAOYSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.11
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 87326869
4-carboxyoxypentan-2-yl hydrogen carbonate
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2-fluorobutyl hydrogen carbonate
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pent-1-yn-3-yl hydrogen carbonate
CID 89437565
(4-ethyl-5-methylhexan-3-yl) hydrogen carbonate
CID 57108616
1,2,2-trifluoroethyl propanoate
CID 18413632
2-methyl-2-(1,2,2-trifluoroethoxycarbothioylsulfanyl)butanoic acid
CID 87082113
henicosan-3-yl hydrogen carbonate
CID 87300438
tris(carbonofluoridic acid);2-methylbutane
CID 175037504
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
1,2-dimethoxyethane;propan-2-yl hydrogen carbonate
CID 175458709

Frequently Asked Questions

What is the IUPAC name of 1,2-difluorobutyl hydrogen carbonate?
The IUPAC name of 1,2-difluorobutyl hydrogen carbonate (CID 87654875) is 1,2-difluorobutyl hydrogen carbonate.
What is the SMILES notation for 1,2-difluorobutyl hydrogen carbonate?
The canonical SMILES for 1,2-difluorobutyl hydrogen carbonate is CCC(F)C(F)OC(=O)O.
What is the InChIKey of 1,2-difluorobutyl hydrogen carbonate?
The InChIKey is XTOHWNGKZPKCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O3/c1-2-3(6)4(7)10-5(8)9/h3-4H,2H2,1H3,(H,8,9).
What are the key properties of 1,2-difluorobutyl hydrogen carbonate?
1,2-difluorobutyl hydrogen carbonate has a molecular weight of 154.11 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluorobutyl hydrogen carbonate is sourced from PubChem (CID 87654875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).