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

C18H18F3N3O3 — CID 3924032

IUPACN-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18F3N3O3/c1-2-3-10-27-15-7-4-13(5-8-15)12-22-23-16-9-6-14(18(19,20)21)11-17(16)24(25)26/h4-9,11-12,23H,2-3,10H2,1H3
InChIKeyPBKASLRFOVWYQQ-UHFFFAOYSA-N
MW381.35 g/mol
LogP5.24
Rot. Bonds8

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

N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 3924032) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID3924032
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC NameN-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18F3N3O3/c1-2-3-10-27-15-7-4-13(5-8-15)12-22-23-16-9-6-14(18(19,20)21)11-17(16)24(25)26/h4-9,11-12,23H,2-3,10H2,1H3
InChIKeyPBKASLRFOVWYQQ-UHFFFAOYSA-N
XLogP5.24
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 55.24
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-hexoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 5175098
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
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
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126072954

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 3924032) is N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CCCCOc1ccc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is PBKASLRFOVWYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-2-3-10-27-15-7-4-13(5-8-15)12-22-23-16-9-6-14(18(19,20)21)11-17(16)24(25)26/h4-9,11-12,23H,2-3,10H2,1H3.
What are the key properties of N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 381.35 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3924032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).