(4,4,4-trifluoro-2-phenylbutyl)phosphonic acid

C10H12F3O3P — CID 66797426

IUPAC(4,4,4-trifluoro-2-phenylbutyl)phosphonic acid
SMILESO=P(O)(O)CC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H12F3O3P/c11-10(12,13)6-9(7-17(14,15)16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,15,16)
InChIKeyBBXKTYDNPMYJGU-UHFFFAOYSA-N
MW268.17 g/mol
LogP2.90
Rot. Bonds4

About (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid

(4,4,4-trifluoro-2-phenylbutyl)phosphonic acid (PubChem CID 66797426) has the molecular formula C10H12F3O3P and a molecular weight of 268.17 g/mol. Its IUPAC name is (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid.

Molecular Properties

Compound Name(4,4,4-trifluoro-2-phenylbutyl)phosphonic acid
PubChem CID66797426
Molecular FormulaC10H12F3O3P
Molecular Weight268.17 g/mol
Exact Mass268.05
IUPAC Name(4,4,4-trifluoro-2-phenylbutyl)phosphonic acid
SMILESO=P(O)(O)CC(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H12F3O3P/c11-10(12,13)6-9(7-17(14,15)16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,15,16)
InChIKeyBBXKTYDNPMYJGU-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 52.90
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 (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid?
The IUPAC name of (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid (CID 66797426) is (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid.
What is the SMILES notation for (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid?
The canonical SMILES for (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid is O=P(O)(O)CC(CC(F)(F)F)c1ccccc1.
What is the InChIKey of (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid?
The InChIKey is BBXKTYDNPMYJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3O3P/c11-10(12,13)6-9(7-17(14,15)16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,14,15,16).
What are the key properties of (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid?
(4,4,4-trifluoro-2-phenylbutyl)phosphonic acid has a molecular weight of 268.17 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-2-phenylbutyl)phosphonic acid is sourced from PubChem (CID 66797426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).