(2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid

C10H18F3O3P — CID 66796405

IUPAC(2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid
SMILESCC(CC(F)(F)F)(C1CCCCC1)P(=O)(O)O
InChIInChI=1S/C10H18F3O3P/c1-9(17(14,15)16,7-10(11,12)13)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,14,15,16)
InChIKeyYYIUFPLXIDQDIE-UHFFFAOYSA-N
MW274.22 g/mol
LogP3.46
Rot. Bonds3

About (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid

(2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid (PubChem CID 66796405) has the molecular formula C10H18F3O3P and a molecular weight of 274.22 g/mol. Its IUPAC name is (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid
PubChem CID66796405
Molecular FormulaC10H18F3O3P
Molecular Weight274.22 g/mol
Exact Mass274.09
IUPAC Name(2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid
SMILESCC(CC(F)(F)F)(C1CCCCC1)P(=O)(O)O
InChIInChI=1S/C10H18F3O3P/c1-9(17(14,15)16,7-10(11,12)13)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,14,15,16)
InChIKeyYYIUFPLXIDQDIE-UHFFFAOYSA-N
XLogP3.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid?
The IUPAC name of (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid (CID 66796405) is (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid.
What is the SMILES notation for (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid?
The canonical SMILES for (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid is CC(CC(F)(F)F)(C1CCCCC1)P(=O)(O)O.
What is the InChIKey of (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid?
The InChIKey is YYIUFPLXIDQDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3O3P/c1-9(17(14,15)16,7-10(11,12)13)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,14,15,16).
What are the key properties of (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid?
(2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid has a molecular weight of 274.22 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-4,4,4-trifluorobutan-2-yl)phosphonic acid is sourced from PubChem (CID 66796405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).