3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline

C12H13BrFN3 — CID 115693757

IUPAC3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
SMILESCCn1ccnc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFN3/c1-2-17-6-5-15-12(17)8-16-9-3-4-11(14)10(13)7-9/h3-7,16H,2,8H2,1H3
InChIKeyKKGPLLLAWKYGCP-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.42
Rot. Bonds4

About 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline

3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline (PubChem CID 115693757) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
PubChem CID115693757
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
SMILESCCn1ccnc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFN3/c1-2-17-6-5-15-12(17)8-16-9-3-4-11(14)10(13)7-9/h3-7,16H,2,8H2,1H3
InChIKeyKKGPLLLAWKYGCP-UHFFFAOYSA-N
XLogP3.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-ethylimidazol-2-yl)methylamino]-2-fluorobenzamide
CID 62357763
4-fluoro-N-[(1-propylimidazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 62955979
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
CID 62357562
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 103756695
3-ethyl-N-[(1-ethylimidazol-2-yl)methyl]aniline
CID 62356031
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62356540
3-fluoro-4-methyl-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957177
N-[[1-[(3-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62222547
2-fluoro-5-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62955984
N-[(1-ethylimidazol-2-yl)methyl]-4-(2-methoxyethoxy)aniline
CID 62350814
[3-[(1-ethylimidazol-2-yl)methylamino]phenyl]methanol
CID 62357927
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline (CID 115693757) is 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline is CCn1ccnc1CNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline?
The InChIKey is KKGPLLLAWKYGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-2-17-6-5-15-12(17)8-16-9-3-4-11(14)10(13)7-9/h3-7,16H,2,8H2,1H3.
What are the key properties of 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline?
3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline has a molecular weight of 298.16 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 115693757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).