[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid

C12H16F3N2O3P — CID 162536662

IUPAC[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
SMILESO=P(O)(O)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C12H16F3N2O3P/c13-12(14,15)10-1-3-11(4-2-10)17-7-5-16(6-8-17)9-21(18,19)20/h1-4H,5-9H2,(H2,18,19,20)
InChIKeyPIIJUKYYOQMVGQ-UHFFFAOYSA-N
MW324.24 g/mol
LogP1.96
Rot. Bonds3

About [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid

[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid (PubChem CID 162536662) has the molecular formula C12H16F3N2O3P and a molecular weight of 324.24 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
PubChem CID162536662
Molecular FormulaC12H16F3N2O3P
Molecular Weight324.24 g/mol
Exact Mass324.09
IUPAC Name[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid
SMILESO=P(O)(O)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C12H16F3N2O3P/c13-12(14,15)10-1-3-11(4-2-10)17-7-5-16(6-8-17)9-21(18,19)20/h1-4H,5-9H2,(H2,18,19,20)
InChIKeyPIIJUKYYOQMVGQ-UHFFFAOYSA-N
XLogP1.96
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-[4-(trifluoromethyl)phenyl]piperazine
CID 63392477
2-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]acetic acid
CID 62823600
N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
N-carbamoyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 75431410
lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
CID 58576928
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 4081738
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980
N-propyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103275
1-(4-prop-2-enylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442675
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid?
The IUPAC name of [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid (CID 162536662) is [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid.
What is the SMILES notation for [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid?
The canonical SMILES for [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid is O=P(O)(O)CN1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid?
The InChIKey is PIIJUKYYOQMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N2O3P/c13-12(14,15)10-1-3-11(4-2-10)17-7-5-16(6-8-17)9-21(18,19)20/h1-4H,5-9H2,(H2,18,19,20).
What are the key properties of [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid?
[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid has a molecular weight of 324.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methylphosphonic acid is sourced from PubChem (CID 162536662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).