N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C16H15F3N4O3S — CID 4147907

IUPACN-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1ccc(N2CCOCC2)s1
InChIInChI=1S/C16H15F3N4O3S/c17-16(18,19)11-1-3-13(14(9-11)23(24)25)21-20-10-12-2-4-15(27-12)22-5-7-26-8-6-22/h1-4,9-10,21H,5-8H2
InChIKeyHWDZHFCOFMDGOO-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.96
Rot. Bonds5

About N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 4147907) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID4147907
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC NameN-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1ccc(N2CCOCC2)s1
InChIInChI=1S/C16H15F3N4O3S/c17-16(18,19)11-1-3-13(14(9-11)23(24)25)21-20-10-12-2-4-15(27-12)22-5-7-26-8-6-22/h1-4,9-10,21H,5-8H2
InChIKeyHWDZHFCOFMDGOO-UHFFFAOYSA-N
XLogP3.96
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126237051
N-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-3-nitroaniline
CID 6282814
N,N-diethyl-2-[(2Z)-2-[(5-morpholin-4-ylthiophen-2-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 6145031
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
2-nitro-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-(trifluoromethyl)aniline
CID 50853703
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137129344
4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
4-chloro-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 55530917

Frequently Asked Questions

What is the IUPAC name of N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 4147907) is N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1ccc(N2CCOCC2)s1.
What is the InChIKey of N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is HWDZHFCOFMDGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c17-16(18,19)11-1-3-13(14(9-11)23(24)25)21-20-10-12-2-4-15(27-12)22-5-7-26-8-6-22/h1-4,9-10,21H,5-8H2.
What are the key properties of N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 400.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 4147907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).