N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline

C18H19F4N2O3P — CID 4152791

IUPACN-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline
SMILESCCOP(=O)(OCC)C(=NNc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C18H19F4N2O3P/c1-3-26-28(25,27-4-2)17(13-8-10-15(19)11-9-13)24-23-16-7-5-6-14(12-16)18(20,21)22/h5-12,23H,3-4H2,1-2H3
InChIKeyGACKBYYMSXEQRQ-UHFFFAOYSA-N
MW418.33 g/mol
LogP5.88
Rot. Bonds8

About N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline

N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline (PubChem CID 4152791) has the molecular formula C18H19F4N2O3P and a molecular weight of 418.33 g/mol. Its IUPAC name is N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline
PubChem CID4152791
Molecular FormulaC18H19F4N2O3P
Molecular Weight418.33 g/mol
Exact Mass418.11
IUPAC NameN-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline
SMILESCCOP(=O)(OCC)C(=NNc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C18H19F4N2O3P/c1-3-26-28(25,27-4-2)17(13-8-10-15(19)11-9-13)24-23-16-7-5-6-14(12-16)18(20,21)22/h5-12,23H,3-4H2,1-2H3
InChIKeyGACKBYYMSXEQRQ-UHFFFAOYSA-N
XLogP5.88
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.88
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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Related Compounds

ethyl 2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2761310
ethyl 2-pyrrolidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2309713
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
ethyl 2-piperidin-1-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 4246663
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
3-ethoxy-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639289
ethyl 2-[(4-fluorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 2254211
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
ethyl 2-morpholin-4-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2308619
(2S)-2-(4-fluorophenoxy)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 28578484
methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
CID 124633723
N-[(R)-dimethoxyphosphoryl-(4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 2067070

Frequently Asked Questions

What is the IUPAC name of N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline (CID 4152791) is N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline is CCOP(=O)(OCC)C(=NNc1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline?
The InChIKey is GACKBYYMSXEQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N2O3P/c1-3-26-28(25,27-4-2)17(13-8-10-15(19)11-9-13)24-23-16-7-5-6-14(12-16)18(20,21)22/h5-12,23H,3-4H2,1-2H3.
What are the key properties of N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline?
N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline has a molecular weight of 418.33 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[diethoxyphosphoryl-(4-fluorophenyl)methylidene]amino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 4152791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).