(octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate

C17H25F3NO5P — CID 18378243

IUPAC(octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate
SMILESCCCCCCCC(=O)NOP(=O)(O)OCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H25F3NO5P/c1-2-3-4-5-6-7-16(22)21-26-27(23,24)25-13-12-14-8-10-15(11-9-14)17(18,19)20/h8-11H,2-7,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyZJKBRLMTCFFGEP-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.77
Rot. Bonds12

About (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate

(octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate (PubChem CID 18378243) has the molecular formula C17H25F3NO5P and a molecular weight of 411.36 g/mol. Its IUPAC name is (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate.

Molecular Properties

Compound Name(octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate
PubChem CID18378243
Molecular FormulaC17H25F3NO5P
Molecular Weight411.36 g/mol
Exact Mass411.14
IUPAC Name(octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate
SMILESCCCCCCCC(=O)NOP(=O)(O)OCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H25F3NO5P/c1-2-3-4-5-6-7-16(22)21-26-27(23,24)25-13-12-14-8-10-15(11-9-14)17(18,19)20/h8-11H,2-7,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyZJKBRLMTCFFGEP-UHFFFAOYSA-N
XLogP4.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate?
The IUPAC name of (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate (CID 18378243) is (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate.
What is the SMILES notation for (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate?
The canonical SMILES for (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate is CCCCCCCC(=O)NOP(=O)(O)OCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate?
The InChIKey is ZJKBRLMTCFFGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3NO5P/c1-2-3-4-5-6-7-16(22)21-26-27(23,24)25-13-12-14-8-10-15(11-9-14)17(18,19)20/h8-11H,2-7,12-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate?
(octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate has a molecular weight of 411.36 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (octanoylamino) 2-[4-(trifluoromethyl)phenyl]ethyl hydrogen phosphate is sourced from PubChem (CID 18378243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).