methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)

C9H21F6N2O3P — CID 171929841

IUPACmethylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)
SMILESCP(=O)(O)O.NCCCC(F)(F)F.NCCCC(F)(F)F
InChIInChI=1S/2C4H8F3N.CH5O3P/c2*5-4(6,7)2-1-3-8;1-5(2,3)4/h2*1-3,8H2;1H3,(H2,2,3,4)
InChIKeyXLZJCUPNQBYJFR-UHFFFAOYSA-N
MW350.24 g/mol
LogP2.37
Rot. Bonds4

About methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)

methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine) (PubChem CID 171929841) has the molecular formula C9H21F6N2O3P and a molecular weight of 350.24 g/mol. Its IUPAC name is methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine).

Molecular Properties

Compound Namemethylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)
PubChem CID171929841
Molecular FormulaC9H21F6N2O3P
Molecular Weight350.24 g/mol
Exact Mass350.12
IUPAC Namemethylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)
SMILESCP(=O)(O)O.NCCCC(F)(F)F.NCCCC(F)(F)F
InChIInChI=1S/2C4H8F3N.CH5O3P/c2*5-4(6,7)2-1-3-8;1-5(2,3)4/h2*1-3,8H2;1H3,(H2,2,3,4)
InChIKeyXLZJCUPNQBYJFR-UHFFFAOYSA-N
XLogP2.37
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diamine;methylphosphonic acid
CID 19349473
10,10,10-trifluorodecan-1-amine
CID 151642080
9-amino-1,1,1-trifluorononan-5-one
CID 116572046
2,5-diaminopentan-2-ylphosphonic acid
CID 86124340
8,8,8-trifluorooctylphosphonic acid
CID 152742965
7,7,7-trifluoro-3-methylheptan-1-amine
CID 116536083
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
CID 162177359
3-aminopropyl(methyl)phosphinic acid chloride
CID 53346869
aminomethyl(methyl)phosphinic acid;methylphosphonic acid
CID 158616080
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
fluorophosphonic acid;pentan-1-amine
CID 174849485
aminomethyl(methyl)phosphinic acid;butan-1-amine
CID 139413899

Frequently Asked Questions

What is the IUPAC name of methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)?
The IUPAC name of methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine) (CID 171929841) is methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine).
What is the SMILES notation for methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)?
The canonical SMILES for methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine) is CP(=O)(O)O.NCCCC(F)(F)F.NCCCC(F)(F)F.
What is the InChIKey of methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)?
The InChIKey is XLZJCUPNQBYJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8F3N.CH5O3P/c2*5-4(6,7)2-1-3-8;1-5(2,3)4/h2*1-3,8H2;1H3,(H2,2,3,4).
What are the key properties of methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)?
methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine) has a molecular weight of 350.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine) is sourced from PubChem (CID 171929841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).