2-[bis(trifluoromethyl)phosphoryl]acetic acid

C4H3F6O3P — CID 87531800

IUPAC2-[bis(trifluoromethyl)phosphoryl]acetic acid
SMILESO=C(O)CP(=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H3F6O3P/c5-3(6,7)14(13,1-2(11)12)4(8,9)10/h1H2,(H,11,12)
InChIKeyUKTXBGWHUKZJNC-UHFFFAOYSA-N
MW244.03 g/mol
LogP2.47
Rot. Bonds2

About 2-[bis(trifluoromethyl)phosphoryl]acetic acid

2-[bis(trifluoromethyl)phosphoryl]acetic acid (PubChem CID 87531800) has the molecular formula C4H3F6O3P and a molecular weight of 244.03 g/mol. Its IUPAC name is 2-[bis(trifluoromethyl)phosphoryl]acetic acid.

Molecular Properties

Compound Name2-[bis(trifluoromethyl)phosphoryl]acetic acid
PubChem CID87531800
Molecular FormulaC4H3F6O3P
Molecular Weight244.03 g/mol
Exact Mass243.97
IUPAC Name2-[bis(trifluoromethyl)phosphoryl]acetic acid
SMILESO=C(O)CP(=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H3F6O3P/c5-3(6,7)14(13,1-2(11)12)4(8,9)10/h1H2,(H,11,12)
InChIKeyUKTXBGWHUKZJNC-UHFFFAOYSA-N
XLogP2.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.03
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-difluorophosphorylacetic acid
CID 87531772
2-phosphonoacetic acid;zirconium
CID 87438381
azane;2-[carboxymethoxy(carboxymethyl)phosphoryl]oxyacetic acid
CID 174733310
phosphoric acid;2,2,2-trifluoroacetic acid
CID 87428965
N,N-dimethylmethanamine;2-phosphonoacetic acid
CID 174478307
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
fluorophosphonic acid;2,2,2-trifluoroacetic acid
CID 173131932
2-phosphonoacetic acid;prop-2-enoic acid
CID 175306735
2-dihydroxyphosphinothioylacetic acid;2-phosphonoacetic acid
CID 157277626
2-[hydroxy(sulfanyloxy)phosphoryl]acetic acid
CID 87059466
4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
CID 87620822
oxalic acid;phosphoric acid;tris(2,2,2-trifluoroacetic acid)
CID 175180112

Frequently Asked Questions

What is the IUPAC name of 2-[bis(trifluoromethyl)phosphoryl]acetic acid?
The IUPAC name of 2-[bis(trifluoromethyl)phosphoryl]acetic acid (CID 87531800) is 2-[bis(trifluoromethyl)phosphoryl]acetic acid.
What is the SMILES notation for 2-[bis(trifluoromethyl)phosphoryl]acetic acid?
The canonical SMILES for 2-[bis(trifluoromethyl)phosphoryl]acetic acid is O=C(O)CP(=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[bis(trifluoromethyl)phosphoryl]acetic acid?
The InChIKey is UKTXBGWHUKZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F6O3P/c5-3(6,7)14(13,1-2(11)12)4(8,9)10/h1H2,(H,11,12).
What are the key properties of 2-[bis(trifluoromethyl)phosphoryl]acetic acid?
2-[bis(trifluoromethyl)phosphoryl]acetic acid has a molecular weight of 244.03 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(trifluoromethyl)phosphoryl]acetic acid is sourced from PubChem (CID 87531800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).