N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline

C14H9BrF2N2O2 — CID 9058269

IUPACN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline
SMILESFc1ccc(N/N=C\c2cc(Br)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H9BrF2N2O2/c15-10-3-8(4-13-14(10)21-7-20-13)6-18-19-12-2-1-9(16)5-11(12)17/h1-6,19H,7H2/b18-6-
InChIKeyPKICZJVIRAJJRM-FXBPXSCXSA-N
MW355.14 g/mol
LogP3.90
Rot. Bonds3

About N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline

N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline (PubChem CID 9058269) has the molecular formula C14H9BrF2N2O2 and a molecular weight of 355.14 g/mol. Its IUPAC name is N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline
PubChem CID9058269
Molecular FormulaC14H9BrF2N2O2
Molecular Weight355.14 g/mol
Exact Mass353.98
IUPAC NameN-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline
SMILESFc1ccc(N/N=C\c2cc(Br)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H9BrF2N2O2/c15-10-3-8(4-13-14(10)21-7-20-13)6-18-19-12-2-1-9(16)5-11(12)17/h1-6,19H,7H2/b18-6-
InChIKeyPKICZJVIRAJJRM-FXBPXSCXSA-N
XLogP3.90
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 53.90
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

2,6-dibromo-4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenol
CID 135548670
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methylaniline
CID 9059267
N-[(4-bromophenyl)methylideneamino]-2,4-difluoroaniline
CID 4218945
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-fluoroaniline
CID 9143088
N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619527
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3,5-dimethoxybenzamide
CID 9460592
N-[(3-chlorophenyl)methylideneamino]-2,4-difluoroaniline
CID 5195808
2,4-difluoro-N-(pyridin-3-ylmethylideneamino)aniline
CID 3482722
4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135755003
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 9145688
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
2,4-difluoro-N-[(4-hexoxyphenyl)methylideneamino]aniline
CID 4155151

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline?
The IUPAC name of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline (CID 9058269) is N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline.
What is the SMILES notation for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline?
The canonical SMILES for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline is Fc1ccc(N/N=C\c2cc(Br)c3c(c2)OCO3)c(F)c1.
What is the InChIKey of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline?
The InChIKey is PKICZJVIRAJJRM-FXBPXSCXSA-N. The full InChI is InChI=1S/C14H9BrF2N2O2/c15-10-3-8(4-13-14(10)21-7-20-13)6-18-19-12-2-1-9(16)5-11(12)17/h1-6,19H,7H2/b18-6-.
What are the key properties of N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline?
N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline has a molecular weight of 355.14 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,4-difluoroaniline is sourced from PubChem (CID 9058269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).