[2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate

C19H26ClF3NO4P — CID 143327876

IUPAC[2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
SMILESCC(C)(NP(C)(=O)Oc1ccc(Cl)cc1)C(=O)OCC1CCCCC1C(F)(F)F
InChIInChI=1S/C19H26ClF3NO4P/c1-18(2,24-29(3,26)28-15-10-8-14(20)9-11-15)17(25)27-12-13-6-4-5-7-16(13)19(21,22)23/h8-11,13,16H,4-7,12H2,1-3H3,(H,24,26)
InChIKeyBPHOZROPBZBBPH-UHFFFAOYSA-N
MW455.84 g/mol
LogP5.82
Rot. Bonds7

About [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate

[2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate (PubChem CID 143327876) has the molecular formula C19H26ClF3NO4P and a molecular weight of 455.84 g/mol. Its IUPAC name is [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
PubChem CID143327876
Molecular FormulaC19H26ClF3NO4P
Molecular Weight455.84 g/mol
Exact Mass455.12
IUPAC Name[2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
SMILESCC(C)(NP(C)(=O)Oc1ccc(Cl)cc1)C(=O)OCC1CCCCC1C(F)(F)F
InChIInChI=1S/C19H26ClF3NO4P/c1-18(2,24-29(3,26)28-15-10-8-14(20)9-11-15)17(25)27-12-13-6-4-5-7-16(13)19(21,22)23/h8-11,13,16H,4-7,12H2,1-3H3,(H,24,26)
InChIKeyBPHOZROPBZBBPH-UHFFFAOYSA-N
XLogP5.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.84
LogP ≤ 55.82
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 [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate (CID 143327876) is [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate is CC(C)(NP(C)(=O)Oc1ccc(Cl)cc1)C(=O)OCC1CCCCC1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate?
The InChIKey is BPHOZROPBZBBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF3NO4P/c1-18(2,24-29(3,26)28-15-10-8-14(20)9-11-15)17(25)27-12-13-6-4-5-7-16(13)19(21,22)23/h8-11,13,16H,4-7,12H2,1-3H3,(H,24,26).
What are the key properties of [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate?
[2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate has a molecular weight of 455.84 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)cyclohexyl]methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).