3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline

C14H16BrClFN3 — CID 104775956

IUPAC3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline
SMILESCCCCc1nc(Cl)c(CNc2ccc(F)c(Br)c2)[nH]1
InChIInChI=1S/C14H16BrClFN3/c1-2-3-4-13-19-12(14(16)20-13)8-18-9-5-6-11(17)10(15)7-9/h5-7,18H,2-4,8H2,1H3,(H,19,20)
InChIKeyZGISKJCZSDCDIW-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.92
Rot. Bonds6

About 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline

3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline (PubChem CID 104775956) has the molecular formula C14H16BrClFN3 and a molecular weight of 360.66 g/mol. Its IUPAC name is 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline
PubChem CID104775956
Molecular FormulaC14H16BrClFN3
Molecular Weight360.66 g/mol
Exact Mass359.02
IUPAC Name3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline
SMILESCCCCc1nc(Cl)c(CNc2ccc(F)c(Br)c2)[nH]1
InChIInChI=1S/C14H16BrClFN3/c1-2-3-4-13-19-12(14(16)20-13)8-18-9-5-6-11(17)10(15)7-9/h5-7,18H,2-4,8H2,1H3,(H,19,20)
InChIKeyZGISKJCZSDCDIW-UHFFFAOYSA-N
XLogP4.92
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline
CID 102852979
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-chloro-3-methoxyaniline
CID 107272155
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-chloro-4,6-difluoroaniline
CID 83073048
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350387
3-bromo-4-fluoro-N-propylaniline
CID 104776158
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]thiadiazol-5-amine
CID 107649352
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-methylpentan-2-amine
CID 113471623
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719572
(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81362461
4-[[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]methyl]phenol
CID 114331440
(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline (CID 104775956) is 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline is CCCCc1nc(Cl)c(CNc2ccc(F)c(Br)c2)[nH]1.
What is the InChIKey of 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline?
The InChIKey is ZGISKJCZSDCDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFN3/c1-2-3-4-13-19-12(14(16)20-13)8-18-9-5-6-11(17)10(15)7-9/h5-7,18H,2-4,8H2,1H3,(H,19,20).
What are the key properties of 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline?
3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline has a molecular weight of 360.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 104775956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).