N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

C21H25F3N2O2 — CID 110841736

IUPACN-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCCCCCCOc1ccc(C=NNc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H25F3N2O2/c1-3-4-5-6-12-28-19-11-10-16(13-20(19)27-2)15-25-26-18-9-7-8-17(14-18)21(22,23)24/h7-11,13-15,26H,3-6,12H2,1-2H3
InChIKeyPYRWQXXWFNOPGA-UHFFFAOYSA-N
MW394.44 g/mol
LogP6.12
Rot. Bonds10

About N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 110841736) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID110841736
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC NameN-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCCCCCCOc1ccc(C=NNc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C21H25F3N2O2/c1-3-4-5-6-12-28-19-11-10-16(13-20(19)27-2)15-25-26-18-9-7-8-17(14-18)21(22,23)24/h7-11,13-15,26H,3-6,12H2,1-2H3
InChIKeyPYRWQXXWFNOPGA-UHFFFAOYSA-N
XLogP6.12
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841574
ethyl 2-[2-methoxy-4-[(E)-[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 19656010
2-[2-methoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]-N,N-dipropylacetamide
CID 110841772
2-methoxy-5-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 110841513
N-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]aniline
CID 169384243
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110337885
2-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 136704774
3-chloro-N-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505261
3-(3-methoxy-4-propoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3477866
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841392

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (CID 110841736) is N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is CCCCCCOc1ccc(C=NNc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is PYRWQXXWFNOPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-3-4-5-6-12-28-19-11-10-16(13-20(19)27-2)15-25-26-18-9-7-8-17(14-18)21(22,23)24/h7-11,13-15,26H,3-6,12H2,1-2H3.
What are the key properties of N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 394.44 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110841736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).