2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline

C12H12Cl2FN3 — CID 83076377

IUPAC2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline
SMILESCCn1cncc1CNc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H12Cl2FN3/c1-2-18-7-16-5-9(18)6-17-12-10(13)3-8(15)4-11(12)14/h3-5,7,17H,2,6H2,1H3
InChIKeyANDFXVFCGLTYNX-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.96
Rot. Bonds4

About 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline

2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline (PubChem CID 83076377) has the molecular formula C12H12Cl2FN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline
PubChem CID83076377
Molecular FormulaC12H12Cl2FN3
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline
SMILESCCn1cncc1CNc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H12Cl2FN3/c1-2-18-7-16-5-9(18)6-17-12-10(13)3-8(15)4-11(12)14/h3-5,7,17H,2,6H2,1H3
InChIKeyANDFXVFCGLTYNX-UHFFFAOYSA-N
XLogP3.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-trichloro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66135198
2,4,6-trifluoro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129397
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638
N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 66118850
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
CID 66135647
2-[(3-ethylimidazol-4-yl)methylamino]-5-fluorobenzonitrile
CID 82016694
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134229
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66135281
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
CID 66134402
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424
2-chloro-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4,6-difluoroaniline
CID 83073224
4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 107787455

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline (CID 83076377) is 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline is CCn1cncc1CNc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline?
The InChIKey is ANDFXVFCGLTYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3/c1-2-18-7-16-5-9(18)6-17-12-10(13)3-8(15)4-11(12)14/h3-5,7,17H,2,6H2,1H3.
What are the key properties of 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline?
2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline has a molecular weight of 288.15 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(3-ethylimidazol-4-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 83076377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).