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

C13H13BrFN3 — CID 66161889

IUPAC2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cncn2C2CC2)c(Br)c1
InChIInChI=1S/C13H13BrFN3/c14-12-5-9(15)1-4-13(12)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2
InChIKeyIIFLEJFBDPQZSN-UHFFFAOYSA-N
MW310.17 g/mol
LogP3.73
Rot. Bonds4

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

2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline (PubChem CID 66161889) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline
PubChem CID66161889
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cncn2C2CC2)c(Br)c1
InChIInChI=1S/C13H13BrFN3/c14-12-5-9(15)1-4-13(12)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2
InChIKeyIIFLEJFBDPQZSN-UHFFFAOYSA-N
XLogP3.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline (CID 66161889) is 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline is Fc1ccc(NCc2cncn2C2CC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline?
The InChIKey is IIFLEJFBDPQZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3/c14-12-5-9(15)1-4-13(12)17-7-11-6-16-8-18(11)10-2-3-10/h1,4-6,8,10,17H,2-3,7H2.
What are the key properties of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline?
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline has a molecular weight of 310.17 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 66161889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).