N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C18H18F3N3O4 — CID 7832414

IUPACN-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCOc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18F3N3O4/c1-3-8-28-16-7-4-12(9-17(16)27-2)11-22-23-14-6-5-13(18(19,20)21)10-15(14)24(25)26/h4-7,9-11,23H,3,8H2,1-2H3/b22-11-
InChIKeyYKHSOKNBQGUIHZ-JJFYIABZSA-N
MW397.35 g/mol
LogP4.86
Rot. Bonds8

About N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 7832414) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID7832414
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC NameN-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCOc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H18F3N3O4/c1-3-8-28-16-7-4-12(9-17(16)27-2)11-22-23-14-6-5-13(18(19,20)21)10-15(14)24(25)26/h4-7,9-11,23H,3,8H2,1-2H3/b22-11-
InChIKeyYKHSOKNBQGUIHZ-JJFYIABZSA-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-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112806
4-[[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126115288
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 26058782
N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 5175098
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
N-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101451
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126082313
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126108512
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112982

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 7832414) is N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CCCOc1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is YKHSOKNBQGUIHZ-JJFYIABZSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-3-8-28-16-7-4-12(9-17(16)27-2)11-22-23-14-6-5-13(18(19,20)21)10-15(14)24(25)26/h4-7,9-11,23H,3,8H2,1-2H3/b22-11-.
What are the key properties of N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-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-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 7832414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).