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

C14H15BrClF2N3 — CID 102852979

IUPAC5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline
SMILESCCCCc1nc(Cl)c(CNc2cc(Br)c(F)cc2F)[nH]1
InChIInChI=1S/C14H15BrClF2N3/c1-2-3-4-13-20-12(14(16)21-13)7-19-11-5-8(15)9(17)6-10(11)18/h5-6,19H,2-4,7H2,1H3,(H,20,21)
InChIKeyGJLXPUQLJJUCET-UHFFFAOYSA-N
MW378.65 g/mol
LogP5.06
Rot. Bonds6

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

5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline (PubChem CID 102852979) has the molecular formula C14H15BrClF2N3 and a molecular weight of 378.65 g/mol. Its IUPAC name is 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline
PubChem CID102852979
Molecular FormulaC14H15BrClF2N3
Molecular Weight378.65 g/mol
Exact Mass377.01
IUPAC Name5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline
SMILESCCCCc1nc(Cl)c(CNc2cc(Br)c(F)cc2F)[nH]1
InChIInChI=1S/C14H15BrClF2N3/c1-2-3-4-13-20-12(14(16)21-13)7-19-11-5-8(15)9(17)6-10(11)18/h5-6,19H,2-4,7H2,1H3,(H,20,21)
InChIKeyGJLXPUQLJJUCET-UHFFFAOYSA-N
XLogP5.06
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-4-fluoroaniline
CID 104775956
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2-chloro-4,6-difluoroaniline
CID 83073048
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]thiadiazol-5-amine
CID 107649352
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-(4-fluorophenyl)ethanamine
CID 81350387
4-[[(2-butyl-4-chloro-1H-imidazol-5-yl)methylamino]methyl]phenol
CID 114331440
5-bromo-6-fluoro-2-octyl-1H-benzimidazole
CID 79631418
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210296
2-butyl-4-chloro-5-(2-methylpropyl)-1H-imidazole
CID 58592722
(1R)-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81362461
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline (CID 102852979) is 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline is CCCCc1nc(Cl)c(CNc2cc(Br)c(F)cc2F)[nH]1.
What is the InChIKey of 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline?
The InChIKey is GJLXPUQLJJUCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClF2N3/c1-2-3-4-13-20-12(14(16)21-13)7-19-11-5-8(15)9(17)6-10(11)18/h5-6,19H,2-4,7H2,1H3,(H,20,21).
What are the key properties of 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline has a molecular weight of 378.65 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 102852979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).