benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate

C11H13F3NO5P — CID 88997181

IUPACbenzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate
SMILESO=C(NCCOP(=O)(O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3NO5P/c12-11(13,14)10(16)15-6-7-19-21(17,18)20-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,17,18)
InChIKeyPICZKGFFWVOIFA-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.00
Rot. Bonds7

About benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate

benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate (PubChem CID 88997181) has the molecular formula C11H13F3NO5P and a molecular weight of 327.20 g/mol. Its IUPAC name is benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate.

Molecular Properties

Compound Namebenzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate
PubChem CID88997181
Molecular FormulaC11H13F3NO5P
Molecular Weight327.20 g/mol
Exact Mass327.05
IUPAC Namebenzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate
SMILESO=C(NCCOP(=O)(O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3NO5P/c12-11(13,14)10(16)15-6-7-19-21(17,18)20-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,17,18)
InChIKeyPICZKGFFWVOIFA-UHFFFAOYSA-N
XLogP2.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl hydrogen phosphate;silver
CID 85301331
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2,2,2-trifluoro-N-[(2-phenylmethoxyphenyl)methyl]acetamide
CID 130158368
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
benzyl butyl hydrogen phosphate;phthalic acid
CID 174844496
benzyl tert-butyl hydrogen phosphate
CID 140989025
benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
2,2,2-trifluoro-N-(2-naphthalen-1-yloxyethyl)acetamide
CID 2063074
[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 19751870
dibenzyl [2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentyl] phosphate
CID 147027124
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571
dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide
CID 160798114

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate?
The IUPAC name of benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate (CID 88997181) is benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate.
What is the SMILES notation for benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate?
The canonical SMILES for benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate is O=C(NCCOP(=O)(O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate?
The InChIKey is PICZKGFFWVOIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3NO5P/c12-11(13,14)10(16)15-6-7-19-21(17,18)20-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)(H,17,18).
What are the key properties of benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate?
benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate has a molecular weight of 327.20 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2,2,2-trifluoroacetyl)amino]ethyl hydrogen phosphate is sourced from PubChem (CID 88997181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).