3,3-difluorobutanoate;fluoromethane;hydron;methane

C7H17F3O2 — CID 159265772

IUPAC3,3-difluorobutanoate;fluoromethane;hydron;methane
SMILESC.C.CC(F)(F)CC(=O)[O-].CF.[H+]
InChIInChI=1S/C4H6F2O2.CH3F.2CH4/c1-4(5,6)2-3(7)8;1-2;;/h2H2,1H3,(H,7,8);1H3;2*1H4
InChIKeyKXBRAWILGVQQCP-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.75
Rot. Bonds2

About 3,3-difluorobutanoate;fluoromethane;hydron;methane

3,3-difluorobutanoate;fluoromethane;hydron;methane (PubChem CID 159265772) has the molecular formula C7H17F3O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3,3-difluorobutanoate;fluoromethane;hydron;methane.

Molecular Properties

Compound Name3,3-difluorobutanoate;fluoromethane;hydron;methane
PubChem CID159265772
Molecular FormulaC7H17F3O2
Molecular Weight190.20 g/mol
Exact Mass190.12
IUPAC Name3,3-difluorobutanoate;fluoromethane;hydron;methane
SMILESC.C.CC(F)(F)CC(=O)[O-].CF.[H+]
InChIInChI=1S/C4H6F2O2.CH3F.2CH4/c1-4(5,6)2-3(7)8;1-2;;/h2H2,1H3,(H,7,8);1H3;2*1H4
InChIKeyKXBRAWILGVQQCP-UHFFFAOYSA-N
XLogP1.75
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2,2,2-trifluoroacetate acetate
CID 19379527
strontium;3,3-dimethylpentanedioate;hydrate
CID 71479044
(2S)-2-azaniumyl-2-methylbutanedioate
CID 7015722
5,5-difluoro-2-methylhexan-3-one
CID 88577617
disilver;2-hydroxy-2-methylbutanedioate
CID 23440528
3,3-difluoro-N,N-dimethylbutanamide
CID 130667654
barium(2+);bis(3,3,5,5-tetramethylhexanoate)
CID 164512103
2,2-difluoropropyl carbonate
CID 154063128
3-(carboxylatomethyl)-3-hydroxypentanedioate
CID 3381253
zinc 2,2,2-trifluoroacetate
CID 22604677

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutanoate;fluoromethane;hydron;methane?
The IUPAC name of 3,3-difluorobutanoate;fluoromethane;hydron;methane (CID 159265772) is 3,3-difluorobutanoate;fluoromethane;hydron;methane.
What is the SMILES notation for 3,3-difluorobutanoate;fluoromethane;hydron;methane?
The canonical SMILES for 3,3-difluorobutanoate;fluoromethane;hydron;methane is C.C.CC(F)(F)CC(=O)[O-].CF.[H+].
What is the InChIKey of 3,3-difluorobutanoate;fluoromethane;hydron;methane?
The InChIKey is KXBRAWILGVQQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O2.CH3F.2CH4/c1-4(5,6)2-3(7)8;1-2;;/h2H2,1H3,(H,7,8);1H3;2*1H4.
What are the key properties of 3,3-difluorobutanoate;fluoromethane;hydron;methane?
3,3-difluorobutanoate;fluoromethane;hydron;methane has a molecular weight of 190.20 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutanoate;fluoromethane;hydron;methane is sourced from PubChem (CID 159265772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).