N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C20H22F3N3O3 — CID 5175098

IUPACN-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCCCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22F3N3O3/c1-2-3-4-5-12-29-17-9-6-15(7-10-17)14-24-25-18-11-8-16(20(21,22)23)13-19(18)26(27)28/h6-11,13-14,25H,2-5,12H2,1H3
InChIKeyZUNPQUGQABSKQW-UHFFFAOYSA-N
MW409.41 g/mol
LogP6.02
Rot. Bonds10

About N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 5175098) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID5175098
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC NameN-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCCCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22F3N3O3/c1-2-3-4-5-12-29-17-9-6-15(7-10-17)14-24-25-18-11-8-16(20(21,22)23)13-19(18)26(27)28/h6-11,13-14,25H,2-5,12H2,1H3
InChIKeyZUNPQUGQABSKQW-UHFFFAOYSA-N
XLogP6.02
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3924032
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015
4-[2-[(4-butoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4991245
2,4-difluoro-N-[(4-hexoxyphenyl)methylideneamino]aniline
CID 4155151
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126082313
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 5175098) is N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CCCCCCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is ZUNPQUGQABSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-2-3-4-5-12-29-17-9-6-15(7-10-17)14-24-25-18-11-8-16(20(21,22)23)13-19(18)26(27)28/h6-11,13-14,25H,2-5,12H2,1H3.
What are the key properties of N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 409.41 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 5175098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).