N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

C15H11Br2F3N2O — CID 110841663

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCOc1c(Br)cc(C=NNc2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C15H11Br2F3N2O/c1-23-14-12(16)5-9(6-13(14)17)8-21-22-11-4-2-3-10(7-11)15(18,19)20/h2-8,22H,1H3
InChIKeySDZSZXHTPSMNTK-UHFFFAOYSA-N
MW452.07 g/mol
LogP5.68
Rot. Bonds4

About N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline

N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 110841663) has the molecular formula C15H11Br2F3N2O and a molecular weight of 452.07 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID110841663
Molecular FormulaC15H11Br2F3N2O
Molecular Weight452.07 g/mol
Exact Mass449.92
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
SMILESCOc1c(Br)cc(C=NNc2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C15H11Br2F3N2O/c1-23-14-12(16)5-9(6-13(14)17)8-21-22-11-4-2-3-10(7-11)15(18,19)20/h2-8,22H,1H3
InChIKeySDZSZXHTPSMNTK-UHFFFAOYSA-N
XLogP5.68
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.07
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[2-bromo-6-ethoxy-4-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4575031
2-methoxy-5-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 110841513
N-[(3-methylphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841664
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841727
N-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841574
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 19579409
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505059
4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 110841790
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841736

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline (CID 110841663) is N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is COc1c(Br)cc(C=NNc2cccc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is SDZSZXHTPSMNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2F3N2O/c1-23-14-12(16)5-9(6-13(14)17)8-21-22-11-4-2-3-10(7-11)15(18,19)20/h2-8,22H,1H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline?
N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 452.07 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110841663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).