benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate

C18H18ClF3NO4P — CID 58664007

IUPACbenzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate
SMILESCC(C)(NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18ClF3NO4P/c1-17(2,16(24)26-12-13-6-4-3-5-7-13)23-28(19,25)27-15-10-8-14(9-11-15)18(20,21)22/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyVLSJKHUBIBOPFO-UHFFFAOYSA-N
MW435.77 g/mol
LogP5.54
Rot. Bonds7

About benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate

benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate (PubChem CID 58664007) has the molecular formula C18H18ClF3NO4P and a molecular weight of 435.77 g/mol. Its IUPAC name is benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate
PubChem CID58664007
Molecular FormulaC18H18ClF3NO4P
Molecular Weight435.77 g/mol
Exact Mass435.06
IUPAC Namebenzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate
SMILESCC(C)(NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18ClF3NO4P/c1-17(2,16(24)26-12-13-6-4-3-5-7-13)23-28(19,25)27-15-10-8-14(9-11-15)18(20,21)22/h3-11H,12H2,1-2H3,(H,23,25)
InChIKeyVLSJKHUBIBOPFO-UHFFFAOYSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.77
LogP ≤ 55.54
H-Bond Donors ≤ 51
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 benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate (CID 58664007) is benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate is CC(C)(NP(=O)(Cl)Oc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate?
The InChIKey is VLSJKHUBIBOPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3NO4P/c1-17(2,16(24)26-12-13-6-4-3-5-7-13)23-28(19,25)27-15-10-8-14(9-11-15)18(20,21)22/h3-11H,12H2,1-2H3,(H,23,25).
What are the key properties of benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate?
benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 435.77 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[chloro-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 58664007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).