4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline

C12H13BrFN3 — CID 114527453

IUPAC4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCn1ccnc1CCNc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFN3/c1-17-7-6-16-12(17)4-5-15-11-3-2-9(13)8-10(11)14/h2-3,6-8,15H,4-5H2,1H3
InChIKeyVPCLHODCKZADAP-UHFFFAOYSA-N
MW298.16 g/mol
LogP2.98
Rot. Bonds4

About 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline

4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline (PubChem CID 114527453) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
PubChem CID114527453
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCn1ccnc1CCNc1ccc(Br)cc1F
InChIInChI=1S/C12H13BrFN3/c1-17-7-6-16-12(17)4-5-15-11-3-2-9(13)8-10(11)14/h2-3,6-8,15H,4-5H2,1H3
InChIKeyVPCLHODCKZADAP-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527506
5-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]pyridin-2-amine
CID 61210542
2,6-difluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527510
N-[2-(1-methylimidazol-2-yl)ethyl]-4-methylsulfanylaniline
CID 114527448
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
4-methoxy-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527611
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
3-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 61212795
4-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 61211671
4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527511
5-bromo-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 104924181
2,3-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527496

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The IUPAC name of 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline (CID 114527453) is 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline is Cn1ccnc1CCNc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The InChIKey is VPCLHODCKZADAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-17-7-6-16-12(17)4-5-15-11-3-2-9(13)8-10(11)14/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline has a molecular weight of 298.16 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 114527453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).