[[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid

C21H18F2N3O3P — CID 23646466

IUPAC[[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(C[C@H](c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H18F2N3O3P/c22-21(23,30(27,28)29)17-12-10-15(11-13-17)14-20(16-6-2-1-3-7-16)26-19-9-5-4-8-18(19)24-25-26/h1-13,20H,14H2,(H2,27,28,29)/t20-/m1/s1
InChIKeyZCRYOGHINJUGNK-HXUWFJFHSA-N
MW429.36 g/mol
LogP4.49
Rot. Bonds6

About [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 23646466) has the molecular formula C21H18F2N3O3P and a molecular weight of 429.36 g/mol. Its IUPAC name is [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID23646466
Molecular FormulaC21H18F2N3O3P
Molecular Weight429.36 g/mol
Exact Mass429.11
IUPAC Name[[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(C[C@H](c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C21H18F2N3O3P/c22-21(23,30(27,28)29)17-12-10-15(11-13-17)14-20(16-6-2-1-3-7-16)26-19-9-5-4-8-18(19)24-25-26/h1-13,20H,14H2,(H2,27,28,29)/t20-/m1/s1
InChIKeyZCRYOGHINJUGNK-HXUWFJFHSA-N
XLogP4.49
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid (CID 23646466) is [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(C[C@H](c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ZCRYOGHINJUGNK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H18F2N3O3P/c22-21(23,30(27,28)29)17-12-10-15(11-13-17)14-20(16-6-2-1-3-7-16)26-19-9-5-4-8-18(19)24-25-26/h1-13,20H,14H2,(H2,27,28,29)/t20-/m1/s1.
What are the key properties of [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 429.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2R)-2-(benzotriazol-1-yl)-2-phenylethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 23646466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).