N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline

C18H18F3N3O4 — CID 110841926

IUPACN-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESCCCOc1c(OC)cc(C=NNc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N3O4/c1-3-8-28-17-15(24(25)26)9-12(10-16(17)27-2)11-22-23-14-6-4-13(5-7-14)18(19,20)21/h4-7,9-11,23H,3,8H2,1-2H3
InChIKeyJPOCJCBNUVHCEP-UHFFFAOYSA-N
MW397.35 g/mol
LogP4.86
Rot. Bonds8

About N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline

N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 110841926) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID110841926
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC NameN-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESCCCOc1c(OC)cc(C=NNc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N3O4/c1-3-8-28-17-15(24(25)26)9-12(10-16(17)27-2)11-22-23-14-6-4-13(5-7-14)18(19,20)21/h4-7,9-11,23H,3,8H2,1-2H3
InChIKeyJPOCJCBNUVHCEP-UHFFFAOYSA-N
XLogP4.86
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
N-[(3,5-dichloro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841966

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline (CID 110841926) is N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is CCCOc1c(OC)cc(C=NNc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is JPOCJCBNUVHCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-3-8-28-17-15(24(25)26)9-12(10-16(17)27-2)11-22-23-14-6-4-13(5-7-14)18(19,20)21/h4-7,9-11,23H,3,8H2,1-2H3.
What are the key properties of N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 397.35 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 110841926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).