1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene

C19H22F3O3P — CID 15819198

IUPAC1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene
SMILESCCOP(=O)(Cc1cccc(C(F)(F)F)c1)OCCCc1ccccc1
InChIInChI=1S/C19H22F3O3P/c1-2-24-26(23,25-13-7-11-16-8-4-3-5-9-16)15-17-10-6-12-18(14-17)19(20,21)22/h3-6,8-10,12,14H,2,7,11,13,15H2,1H3
InChIKeyWRCZXALKTFNFPN-UHFFFAOYSA-N
MW386.35 g/mol
LogP6.08
Rot. Bonds9

About 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene

1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene (PubChem CID 15819198) has the molecular formula C19H22F3O3P and a molecular weight of 386.35 g/mol. Its IUPAC name is 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene
PubChem CID15819198
Molecular FormulaC19H22F3O3P
Molecular Weight386.35 g/mol
Exact Mass386.13
IUPAC Name1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene
SMILESCCOP(=O)(Cc1cccc(C(F)(F)F)c1)OCCCc1ccccc1
InChIInChI=1S/C19H22F3O3P/c1-2-24-26(23,25-13-7-11-16-8-4-3-5-9-16)15-17-10-6-12-18(14-17)19(20,21)22/h3-6,8-10,12,14H,2,7,11,13,15H2,1H3
InChIKeyWRCZXALKTFNFPN-UHFFFAOYSA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.35
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene (CID 15819198) is 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene is CCOP(=O)(Cc1cccc(C(F)(F)F)c1)OCCCc1ccccc1.
What is the InChIKey of 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene?
The InChIKey is WRCZXALKTFNFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3O3P/c1-2-24-26(23,25-13-7-11-16-8-4-3-5-9-16)15-17-10-6-12-18(14-17)19(20,21)22/h3-6,8-10,12,14H,2,7,11,13,15H2,1H3.
What are the key properties of 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene?
1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene has a molecular weight of 386.35 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[ethoxy(3-phenylpropoxy)phosphoryl]methyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 15819198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).