2-fluorobutyl hydrogen carbonate

C5H9FO3 — CID 87127877

IUPAC2-fluorobutyl hydrogen carbonate
SMILESCCC(F)COC(=O)O
InChIInChI=1S/C5H9FO3/c1-2-4(6)3-9-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyYCFMATXINRTPOR-UHFFFAOYSA-N
MW136.12 g/mol
LogP1.43
Rot. Bonds3

About 2-fluorobutyl hydrogen carbonate

2-fluorobutyl hydrogen carbonate (PubChem CID 87127877) has the molecular formula C5H9FO3 and a molecular weight of 136.12 g/mol. Its IUPAC name is 2-fluorobutyl hydrogen carbonate.

Molecular Properties

Compound Name2-fluorobutyl hydrogen carbonate
PubChem CID87127877
Molecular FormulaC5H9FO3
Molecular Weight136.12 g/mol
Exact Mass136.05
IUPAC Name2-fluorobutyl hydrogen carbonate
SMILESCCC(F)COC(=O)O
InChIInChI=1S/C5H9FO3/c1-2-4(6)3-9-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyYCFMATXINRTPOR-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.12
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluorobutyl 2-methoxypropanoate
CID 88537574
(2S)-2-fluoro-1-methoxybutane
CID 149174257
2-fluorobutyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 121368180
2-hydroxyhexyl hydrogen carbonate
CID 87255598
2-(2,2-difluoroethoxy)butanamide
CID 82006448
ethyl hydrogen carbonate;sulfane
CID 174718172
2-fluorobutan-1-amine;hydrochloride
CID 71755419
CID 131876272
CID 131876272
1,2-difluorobutyl hydrogen carbonate
CID 87654875
2-fluorobutyl methanesulfonate
CID 139711302
(3-bromo-2-fluoropropyl) carbamate
CID 158576648
2-ethoxypentyl hydrogen carbonate
CID 139923190

Frequently Asked Questions

What is the IUPAC name of 2-fluorobutyl hydrogen carbonate?
The IUPAC name of 2-fluorobutyl hydrogen carbonate (CID 87127877) is 2-fluorobutyl hydrogen carbonate.
What is the SMILES notation for 2-fluorobutyl hydrogen carbonate?
The canonical SMILES for 2-fluorobutyl hydrogen carbonate is CCC(F)COC(=O)O.
What is the InChIKey of 2-fluorobutyl hydrogen carbonate?
The InChIKey is YCFMATXINRTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3/c1-2-4(6)3-9-5(7)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-fluorobutyl hydrogen carbonate?
2-fluorobutyl hydrogen carbonate has a molecular weight of 136.12 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobutyl hydrogen carbonate is sourced from PubChem (CID 87127877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).