N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline

C17H18BrFN2 — CID 169382608

IUPACN-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline
SMILESCC(C)(C)c1cc(Br)c(F)c(C=NNc2ccccc2)c1
InChIInChI=1S/C17H18BrFN2/c1-17(2,3)13-9-12(16(19)15(18)10-13)11-20-21-14-7-5-4-6-8-14/h4-11,21H,1-3H3
InChIKeyMRZDMGOUEBTGNJ-UHFFFAOYSA-N
MW349.25 g/mol
LogP5.33
Rot. Bonds3

About N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline

N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline (PubChem CID 169382608) has the molecular formula C17H18BrFN2 and a molecular weight of 349.25 g/mol. Its IUPAC name is N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline.

Molecular Properties

Compound NameN-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline
PubChem CID169382608
Molecular FormulaC17H18BrFN2
Molecular Weight349.25 g/mol
Exact Mass348.06
IUPAC NameN-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline
SMILESCC(C)(C)c1cc(Br)c(F)c(C=NNc2ccccc2)c1
InChIInChI=1S/C17H18BrFN2/c1-17(2,3)13-9-12(16(19)15(18)10-13)11-20-21-14-7-5-4-6-8-14/h4-11,21H,1-3H3
InChIKeyMRZDMGOUEBTGNJ-UHFFFAOYSA-N
XLogP5.33
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.25
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tert-butyl-2-[(phenylhydrazinylidene)methyl]phenol
CID 169381697
N-[(2-bromo-4-fluorophenyl)methylideneamino]aniline
CID 169381492
N-[(2,3-dibromo-5-fluorophenyl)methylideneamino]aniline
CID 169383720
N-[(4-bromo-3-fluoro-2-iodophenyl)methylideneamino]aniline
CID 169384095
N-[(4-bromo-3-fluoro-2-methoxyphenyl)methylideneamino]aniline
CID 169384109
N-[(2,5-dibromo-4-methylphenyl)methylideneamino]aniline
CID 57372244
N-[(2,3,5-trifluorophenyl)methylideneamino]aniline
CID 169381722
N-[(2,4-dibromo-3,6-difluorophenyl)methylideneamino]aniline
CID 169383987
N-[[2-fluoro-5-methyl-3-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 169383558
2-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]guanidine
CID 168592843
N-[(2,4-difluoro-3-methylphenyl)methylideneamino]aniline
CID 169381777
N-[(2-fluoro-5-methylphenyl)methylideneamino]aniline
CID 169381612

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline?
The IUPAC name of N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline (CID 169382608) is N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline.
What is the SMILES notation for N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline?
The canonical SMILES for N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline is CC(C)(C)c1cc(Br)c(F)c(C=NNc2ccccc2)c1.
What is the InChIKey of N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline?
The InChIKey is MRZDMGOUEBTGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2/c1-17(2,3)13-9-12(16(19)15(18)10-13)11-20-21-14-7-5-4-6-8-14/h4-11,21H,1-3H3.
What are the key properties of N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline?
N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline has a molecular weight of 349.25 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-tert-butyl-2-fluorophenyl)methylideneamino]aniline is sourced from PubChem (CID 169382608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).