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

C13H14BrFN2 — CID 66445212

IUPAC4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline
SMILESCCn1cccc1CNc1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFN2/c1-2-17-7-3-4-11(17)9-16-10-5-6-12(14)13(15)8-10/h3-8,16H,2,9H2,1H3
InChIKeyBMIAEGNZQXHOCI-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.02
Rot. Bonds4

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

4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline (PubChem CID 66445212) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline
PubChem CID66445212
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline
SMILESCCn1cccc1CNc1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFN2/c1-2-17-7-3-4-11(17)9-16-10-5-6-12(14)13(15)8-10/h3-8,16H,2,9H2,1H3
InChIKeyBMIAEGNZQXHOCI-UHFFFAOYSA-N
XLogP4.02
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline (CID 66445212) is 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline is CCn1cccc1CNc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline?
The InChIKey is BMIAEGNZQXHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-2-17-7-3-4-11(17)9-16-10-5-6-12(14)13(15)8-10/h3-8,16H,2,9H2,1H3.
What are the key properties of 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline?
4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline has a molecular weight of 297.17 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 66445212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).