(2,2,2-trichloro-1-formamidoethyl)phosphonic acid

C3H5Cl3NO4P — CID 3313099

IUPAC(2,2,2-trichloro-1-formamidoethyl)phosphonic acid
SMILESO=CNC(C(Cl)(Cl)Cl)P(=O)(O)O
InChIInChI=1S/C3H5Cl3NO4P/c4-3(5,6)2(7-1-8)12(9,10)11/h1-2H,(H,7,8)(H2,9,10,11)
InChIKeyBRFWZUNETUFQDQ-UHFFFAOYSA-N
MW256.41 g/mol
LogP0.61
Rot. Bonds3

About (2,2,2-trichloro-1-formamidoethyl)phosphonic acid

(2,2,2-trichloro-1-formamidoethyl)phosphonic acid (PubChem CID 3313099) has the molecular formula C3H5Cl3NO4P and a molecular weight of 256.41 g/mol. Its IUPAC name is (2,2,2-trichloro-1-formamidoethyl)phosphonic acid.

Molecular Properties

Compound Name(2,2,2-trichloro-1-formamidoethyl)phosphonic acid
PubChem CID3313099
Molecular FormulaC3H5Cl3NO4P
Molecular Weight256.41 g/mol
Exact Mass254.90
IUPAC Name(2,2,2-trichloro-1-formamidoethyl)phosphonic acid
SMILESO=CNC(C(Cl)(Cl)Cl)P(=O)(O)O
InChIInChI=1S/C3H5Cl3NO4P/c4-3(5,6)2(7-1-8)12(9,10)11/h1-2H,(H,7,8)(H2,9,10,11)
InChIKeyBRFWZUNETUFQDQ-UHFFFAOYSA-N
XLogP0.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2,2,2-trichloro-1-(propanoylamino)ethyl]phosphonic acid
CID 7459788
N-(2,2,2-trichloro-1-formamidoethyl)benzamide
CID 134108818
N-[2,2,2-trichloro-1-(methylcarbamothioylamino)ethyl]formamide
CID 134116661
N-[2,2,2-trichloro-1-(3,4-dichloroanilino)ethyl]formamide
CID 88701776
N-[(1R)-2,2,2-trichloro-1-[4-[(1S)-2,2,2-trichloro-1-formamidoethyl]piperazin-1-yl]ethyl]formamide
CID 76958583
3,4-dichloro-N-(2,2,2-trichloro-1-formamidoethyl)benzamide
CID 134118036
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]formamide
CID 3281860
[dichloro(phosphono)methyl]phosphonic acid
CID 25419
(2S)-2-formamidopropanoyl bromide
CID 139696812
amino-(1,1,2,2-tetrachloroethylamino)phosphinic acid
CID 54438646
2,2,2-trichloro-1-[phenyl-(2,2,2-trichloro-1-hydroxyethyl)phosphoryl]ethanol
CID 2783809
CID 131878072
CID 131878072

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1-formamidoethyl)phosphonic acid?
The IUPAC name of (2,2,2-trichloro-1-formamidoethyl)phosphonic acid (CID 3313099) is (2,2,2-trichloro-1-formamidoethyl)phosphonic acid.
What is the SMILES notation for (2,2,2-trichloro-1-formamidoethyl)phosphonic acid?
The canonical SMILES for (2,2,2-trichloro-1-formamidoethyl)phosphonic acid is O=CNC(C(Cl)(Cl)Cl)P(=O)(O)O.
What is the InChIKey of (2,2,2-trichloro-1-formamidoethyl)phosphonic acid?
The InChIKey is BRFWZUNETUFQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3NO4P/c4-3(5,6)2(7-1-8)12(9,10)11/h1-2H,(H,7,8)(H2,9,10,11).
What are the key properties of (2,2,2-trichloro-1-formamidoethyl)phosphonic acid?
(2,2,2-trichloro-1-formamidoethyl)phosphonic acid has a molecular weight of 256.41 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1-formamidoethyl)phosphonic acid is sourced from PubChem (CID 3313099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).