4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline

C13H13BrF3N3 — CID 66133375

IUPAC4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCCn1cncc1CNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N3/c1-2-20-8-18-6-10(20)7-19-9-3-4-12(14)11(5-9)13(15,16)17/h3-6,8,19H,2,7H2,1H3
InChIKeyGKYQHSYBTXIXAE-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.30
Rot. Bonds4

About 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline

4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 66133375) has the molecular formula C13H13BrF3N3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID66133375
Molecular FormulaC13H13BrF3N3
Molecular Weight348.17 g/mol
Exact Mass347.02
IUPAC Name4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCCn1cncc1CNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H13BrF3N3/c1-2-20-8-18-6-10(20)7-19-9-3-4-12(14)11(5-9)13(15,16)17/h3-6,8,19H,2,7H2,1H3
InChIKeyGKYQHSYBTXIXAE-UHFFFAOYSA-N
XLogP4.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66135281
N-[(3-ethylimidazol-4-yl)methyl]-3-iodo-4-methylaniline
CID 66134200
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 66117500
N-[(3-ethylimidazol-4-yl)methyl]-3-fluoro-4-methoxyaniline
CID 66135424
N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 66116957
4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 107787455
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
2-chloro-5-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66135638
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134229
N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 66135636
N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
CID 66133434

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline (CID 66133375) is 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline is CCn1cncc1CNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is GKYQHSYBTXIXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3/c1-2-20-8-18-6-10(20)7-19-9-3-4-12(14)11(5-9)13(15,16)17/h3-6,8,19H,2,7H2,1H3.
What are the key properties of 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline?
4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 348.17 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 66133375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).