5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline

C12H17BrFN3 — CID 66110288

IUPAC5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
SMILESCN1CCCN(c2cc(F)c(Br)cc2N)CC1
InChIInChI=1S/C12H17BrFN3/c1-16-3-2-4-17(6-5-16)12-8-10(14)9(13)7-11(12)15/h7-8H,2-6,15H2,1H3
InChIKeyPKCPOKDEIJCRJL-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.31
Rot. Bonds1

About 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline

5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline (PubChem CID 66110288) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
PubChem CID66110288
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
SMILESCN1CCCN(c2cc(F)c(Br)cc2N)CC1
InChIInChI=1S/C12H17BrFN3/c1-16-3-2-4-17(6-5-16)12-8-10(14)9(13)7-11(12)15/h7-8H,2-6,15H2,1H3
InChIKeyPKCPOKDEIJCRJL-UHFFFAOYSA-N
XLogP2.31
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline (CID 66110288) is 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline is CN1CCCN(c2cc(F)c(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The InChIKey is PKCPOKDEIJCRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-16-3-2-4-17(6-5-16)12-8-10(14)9(13)7-11(12)15/h7-8H,2-6,15H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline has a molecular weight of 302.19 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 66110288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).