calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride

C4H3BrCaF6O2 — CID 173148505

IUPACcalcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride
SMILESO=C(O)C(Br)(C(F)(F)F)C(F)(F)F.[Ca+2].[H-].[H-]
InChIInChI=1S/C4HBrF6O2.Ca.2H/c5-2(1(12)13,3(6,7)8)4(9,10)11;;;/h(H,12,13);;;/q;+2;2*-1
InChIKeyYCGPXEDOEBMUCV-UHFFFAOYSA-N
MW317.04 g/mol
LogP2.17
Rot. Bonds1

About calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride

calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride (PubChem CID 173148505) has the molecular formula C4H3BrCaF6O2 and a molecular weight of 317.04 g/mol. Its IUPAC name is calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride.

Molecular Properties

Compound Namecalcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride
PubChem CID173148505
Molecular FormulaC4H3BrCaF6O2
Molecular Weight317.04 g/mol
Exact Mass315.88
IUPAC Namecalcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride
SMILESO=C(O)C(Br)(C(F)(F)F)C(F)(F)F.[Ca+2].[H-].[H-]
InChIInChI=1S/C4HBrF6O2.Ca.2H/c5-2(1(12)13,3(6,7)8)4(9,10)11;;;/h(H,12,13);;;/q;+2;2*-1
InChIKeyYCGPXEDOEBMUCV-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.04
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

potassium;sodium;2-bromo-2,2-difluoroacetic acid;hydride
CID 175208063
2,3,3,3-tetrabromo-2-(tribromomethyl)propanoic acid
CID 23054299
2,3-dibromo-2,3-difluorobutanedioic acid
CID 87865414
CID 131862435
CID 131862435
magnesium;hydride;tris(2,2,2-trifluoroacetic acid)
CID 173424393
magnesium;hydride;bis(2,2,2-trifluoroacetic acid)
CID 173420344
strontium;hydride;2,2,3,3,3-pentafluoropropanoic acid
CID 173226742
sodium;hydride;3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 173413742
2,2-difluoropropanedioic acid
CID 10130002
CID 85392225
CID 85392225
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690

Frequently Asked Questions

What is the IUPAC name of calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride?
The IUPAC name of calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride (CID 173148505) is calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride.
What is the SMILES notation for calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride?
The canonical SMILES for calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride is O=C(O)C(Br)(C(F)(F)F)C(F)(F)F.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride?
The InChIKey is YCGPXEDOEBMUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBrF6O2.Ca.2H/c5-2(1(12)13,3(6,7)8)4(9,10)11;;;/h(H,12,13);;;/q;+2;2*-1.
What are the key properties of calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride?
calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride has a molecular weight of 317.04 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid;hydride is sourced from PubChem (CID 173148505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).