[2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone

C19H17F6O3P — CID 173244485

IUPAC[2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone
SMILESCOC(C)Oc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H17F6O3P/c1-10-9-12(28-11(2)27-3)7-8-15(10)29-17(26)16-13(18(20,21)22)5-4-6-14(16)19(23,24)25/h4-9,11,29H,1-3H3
InChIKeyUAIWJDUFEUFQCA-UHFFFAOYSA-N
MW438.30 g/mol
LogP5.55
Rot. Bonds6

About [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone

[2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone (PubChem CID 173244485) has the molecular formula C19H17F6O3P and a molecular weight of 438.30 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone
PubChem CID173244485
Molecular FormulaC19H17F6O3P
Molecular Weight438.30 g/mol
Exact Mass438.08
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone
SMILESCOC(C)Oc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C19H17F6O3P/c1-10-9-12(28-11(2)27-3)7-8-15(10)29-17(26)16-13(18(20,21)22)5-4-6-14(16)19(23,24)25/h4-9,11,29H,1-3H3
InChIKeyUAIWJDUFEUFQCA-UHFFFAOYSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone (CID 173244485) is [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone is COC(C)Oc1ccc(PC(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c(C)c1.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone?
The InChIKey is UAIWJDUFEUFQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6O3P/c1-10-9-12(28-11(2)27-3)7-8-15(10)29-17(26)16-13(18(20,21)22)5-4-6-14(16)19(23,24)25/h4-9,11,29H,1-3H3.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone?
[2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone has a molecular weight of 438.30 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(trifluoromethyl)phenyl]-[4-(1-methoxyethoxy)-2-methylphenyl]phosphanylmethanone is sourced from PubChem (CID 173244485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).