N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline

C18H18BrF3N2O2 — CID 110841950

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESCCOc1cc(C=NNc2ccc(C(F)(F)F)cc2)cc(Br)c1OCC
InChIInChI=1S/C18H18BrF3N2O2/c1-3-25-16-10-12(9-15(19)17(16)26-4-2)11-23-24-14-7-5-13(6-8-14)18(20,21)22/h5-11,24H,3-4H2,1-2H3
InChIKeyHTVLDUYFDWBFTG-UHFFFAOYSA-N
MW431.25 g/mol
LogP5.71
Rot. Bonds7

About N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline

N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 110841950) has the molecular formula C18H18BrF3N2O2 and a molecular weight of 431.25 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID110841950
Molecular FormulaC18H18BrF3N2O2
Molecular Weight431.25 g/mol
Exact Mass430.05
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESCCOc1cc(C=NNc2ccc(C(F)(F)F)cc2)cc(Br)c1OCC
InChIInChI=1S/C18H18BrF3N2O2/c1-3-25-16-10-12(9-15(19)17(16)26-4-2)11-23-24-14-7-5-13(6-8-14)18(20,21)22/h5-11,24H,3-4H2,1-2H3
InChIKeyHTVLDUYFDWBFTG-UHFFFAOYSA-N
XLogP5.71
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4575031
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
CID 110840568
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
CID 110506158
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106180
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126106639
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126120446
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4288466
[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383230
N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107706

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline (CID 110841950) is N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2)cc(Br)c1OCC.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is HTVLDUYFDWBFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O2/c1-3-25-16-10-12(9-15(19)17(16)26-4-2)11-23-24-14-7-5-13(6-8-14)18(20,21)22/h5-11,24H,3-4H2,1-2H3.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline?
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 431.25 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 110841950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).