N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline

C19H22F3N2O2PS — CID 149433216

IUPACN-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESCCCSP(=O)(CC)Oc1ccccc1C=NNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N2O2PS/c1-3-13-28-27(25,4-2)26-18-8-6-5-7-15(18)14-23-24-17-11-9-16(10-12-17)19(20,21)22/h5-12,14,24H,3-4,13H2,1-2H3
InChIKeyLKVYLFHUJXQHKO-UHFFFAOYSA-N
MW430.43 g/mol
LogP6.89
Rot. Bonds9

About N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline

N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 149433216) has the molecular formula C19H22F3N2O2PS and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID149433216
Molecular FormulaC19H22F3N2O2PS
Molecular Weight430.43 g/mol
Exact Mass430.11
IUPAC NameN-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESCCCSP(=O)(CC)Oc1ccccc1C=NNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N2O2PS/c1-3-13-28-27(25,4-2)26-18-8-6-5-7-15(18)14-23-24-17-11-9-16(10-12-17)19(20,21)22/h5-12,14,24H,3-4,13H2,1-2H3
InChIKeyLKVYLFHUJXQHKO-UHFFFAOYSA-N
XLogP6.89
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline (CID 149433216) is N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline is CCCSP(=O)(CC)Oc1ccccc1C=NNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is LKVYLFHUJXQHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N2O2PS/c1-3-13-28-27(25,4-2)26-18-8-6-5-7-15(18)14-23-24-17-11-9-16(10-12-17)19(20,21)22/h5-12,14,24H,3-4,13H2,1-2H3.
What are the key properties of N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline?
N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 430.43 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[ethyl(propylsulfanyl)phosphoryl]oxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 149433216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).