2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline

C12H13ClFN3 — CID 113255916

IUPAC2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline
SMILESCCn1ccnc1CNc1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFN3/c1-2-17-6-5-15-12(17)8-16-11-7-9(14)3-4-10(11)13/h3-7,16H,2,8H2,1H3
InChIKeyHIMQUCUEDOOBFJ-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.31
Rot. Bonds4

About 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline

2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline (PubChem CID 113255916) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline
PubChem CID113255916
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline
SMILESCCn1ccnc1CNc1cc(F)ccc1Cl
InChIInChI=1S/C12H13ClFN3/c1-2-17-6-5-15-12(17)8-16-11-7-9(14)3-4-10(11)13/h3-7,16H,2,8H2,1H3
InChIKeyHIMQUCUEDOOBFJ-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[(1-ethylimidazol-2-yl)methylamino]benzamide
CID 62356563
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline
CID 55064679
2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline
CID 103478138
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
CID 62357562
N-(2-chloro-5-fluorophenyl)-1-propylimidazol-2-amine
CID 107532048
N-[(1-ethylimidazol-2-yl)methyl]-2-methylpyridin-3-amine
CID 79041847
2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline
CID 107528314
5-chloro-N-[(1-ethylimidazol-2-yl)methyl]-2-nitroaniline
CID 55064819
5-fluoro-2-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43088087
(1S)-1-(3,4-dichlorophenyl)-N-[(1-ethylimidazol-2-yl)methyl]ethanamine
CID 94410101
3-bromo-N-[(1-ethylimidazol-2-yl)methyl]-4-fluoroaniline
CID 115693757

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline?
The IUPAC name of 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline (CID 113255916) is 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline is CCn1ccnc1CNc1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline?
The InChIKey is HIMQUCUEDOOBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-2-17-6-5-15-12(17)8-16-11-7-9(14)3-4-10(11)13/h3-7,16H,2,8H2,1H3.
What are the key properties of 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline?
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline has a molecular weight of 253.71 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 113255916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).