5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline

C15H22BrFN2 — CID 66111343

IUPAC5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
SMILESCCCC1CCCN(c2cc(F)c(Br)cc2N)CC1
InChIInChI=1S/C15H22BrFN2/c1-2-4-11-5-3-7-19(8-6-11)15-10-13(17)12(16)9-14(15)18/h9-11H,2-8,18H2,1H3
InChIKeyZDHMOSPQXWSKOW-UHFFFAOYSA-N
MW329.26 g/mol
LogP4.58
Rot. Bonds3

About 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline

5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline (PubChem CID 66111343) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
PubChem CID66111343
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
SMILESCCCC1CCCN(c2cc(F)c(Br)cc2N)CC1
InChIInChI=1S/C15H22BrFN2/c1-2-4-11-5-3-7-19(8-6-11)15-10-13(17)12(16)9-14(15)18/h9-11H,2-8,18H2,1H3
InChIKeyZDHMOSPQXWSKOW-UHFFFAOYSA-N
XLogP4.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 116736254
5-fluoro-2-methoxy-4-(4-propylazepan-1-yl)aniline
CID 107259299
5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 66112236
2-(azocan-1-yl)-5-bromo-4-fluoroaniline
CID 66110484
5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline
CID 114048234
4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline
CID 116735995
5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline
CID 66078634
1-[1-(2-amino-4-bromo-5-fluorophenyl)piperidin-4-yl]ethanol
CID 106835340
3-fluoro-2-(4-propylazepan-1-yl)aniline
CID 112740498
N-[[1-(2-amino-4-bromo-5-fluorophenyl)piperidin-4-yl]methyl]acetamide
CID 102735929
4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 116735900
5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 113416882

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline?
The IUPAC name of 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline (CID 66111343) is 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline is CCCC1CCCN(c2cc(F)c(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline?
The InChIKey is ZDHMOSPQXWSKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-2-4-11-5-3-7-19(8-6-11)15-10-13(17)12(16)9-14(15)18/h9-11H,2-8,18H2,1H3.
What are the key properties of 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline?
5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline has a molecular weight of 329.26 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline is sourced from PubChem (CID 66111343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).