N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine

C23H24F4N2O4 — CID 140590439

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine
SMILESCOc1ccc(C/N=C2/NC(C)(c3ccccc3F)C3COCC3(C(F)(F)F)O2)c(OC)c1
InChIInChI=1S/C23H24F4N2O4/c1-21(16-6-4-5-7-17(16)24)19-12-32-13-22(19,23(25,26)27)33-20(29-21)28-11-14-8-9-15(30-2)10-18(14)31-3/h4-10,19H,11-13H2,1-3H3,(H,28,29)
InChIKeyPATCGAMBZCLLSP-UHFFFAOYSA-N
MW468.45 g/mol
LogP4.18
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine

N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine (PubChem CID 140590439) has the molecular formula C23H24F4N2O4 and a molecular weight of 468.45 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine
PubChem CID140590439
Molecular FormulaC23H24F4N2O4
Molecular Weight468.45 g/mol
Exact Mass468.17
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine
SMILESCOc1ccc(C/N=C2/NC(C)(c3ccccc3F)C3COCC3(C(F)(F)F)O2)c(OC)c1
InChIInChI=1S/C23H24F4N2O4/c1-21(16-6-4-5-7-17(16)24)19-12-32-13-22(19,23(25,26)27)33-20(29-21)28-11-14-8-9-15(30-2)10-18(14)31-3/h4-10,19H,11-13H2,1-3H3,(H,28,29)
InChIKeyPATCGAMBZCLLSP-UHFFFAOYSA-N
XLogP4.18
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-amine
CID 144615574
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-quinolin-2-imine
CID 174927015
3-[4-[(2,4-dimethoxyphenyl)methylimino]-2-methyl-1,3-thiazinan-2-yl]-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 136503499
(5R)-2-[(2-methoxyphenyl)methylimino]-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 136595581
3-[4-[(2,4-dimethoxyphenyl)methylimino]-5,5-dimethylfuran-2-yl]-6-fluoro-1H-indol-2-ol
CID 135928909
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937
(4S,5S,6S)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-5-fluoro-4-(2-fluorophenyl)-4-iodo-6-[(1S)-1-iodoethyl]-5,6-dihydro-1,3-oxazin-2-amine
CID 118440801
1-[3-(2,4-dimethoxyphenyl)-2-fluoro-2-methylpropyl]-2,4-dimethoxybenzene
CID 175463366
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
N-[(2-methoxyphenyl)methyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819457
[3-[(2,4-dimethoxyphenyl)methyl]oxetan-3-yl]methanamine
CID 116930487

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine (CID 140590439) is N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine is COc1ccc(C/N=C2/NC(C)(c3ccccc3F)C3COCC3(C(F)(F)F)O2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine?
The InChIKey is PATCGAMBZCLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O4/c1-21(16-6-4-5-7-17(16)24)19-12-32-13-22(19,23(25,26)27)33-20(29-21)28-11-14-8-9-15(30-2)10-18(14)31-3/h4-10,19H,11-13H2,1-3H3,(H,28,29).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine?
N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine has a molecular weight of 468.45 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-4-methyl-7a-(trifluoromethyl)-3,4a,5,7-tetrahydrofuro[3,4-e][1,3]oxazin-2-imine is sourced from PubChem (CID 140590439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).