4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline

C15H22BrFN2 — CID 116735995

IUPAC4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline
SMILESCC(C)C1CCCN(c2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C15H22BrFN2/c1-10(2)11-4-3-6-19(7-5-11)15-8-12(16)13(17)9-14(15)18/h8-11H,3-7,18H2,1-2H3
InChIKeyAUUKSIAOLAQYIS-UHFFFAOYSA-N
MW329.26 g/mol
LogP4.43
Rot. Bonds2

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

4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline (PubChem CID 116735995) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline
PubChem CID116735995
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline
SMILESCC(C)C1CCCN(c2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C15H22BrFN2/c1-10(2)11-4-3-6-19(7-5-11)15-8-12(16)13(17)9-14(15)18/h8-11H,3-7,18H2,1-2H3
InChIKeyAUUKSIAOLAQYIS-UHFFFAOYSA-N
XLogP4.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 54.43
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-(4-methylpiperidin-1-yl)aniline
CID 116735269
1-[1-(2-amino-4-bromo-5-fluorophenyl)piperidin-4-yl]ethanol
CID 106835340
4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline
CID 116736061
1-(2-amino-5-bromo-4-fluorophenyl)piperidin-4-ol
CID 116735284
5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
CID 66111343
4,5-dimethoxy-2-(4-propan-2-ylazepan-1-yl)aniline
CID 83004848
5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 66112236
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
CID 116735846
4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 116736254
4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 116735900
2-(azocan-1-yl)-5-bromo-4-fluoroaniline
CID 66110484
4-bromo-2-(2,3-dimethylpiperidin-1-yl)-5-fluoroaniline
CID 116735820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline (CID 116735995) is 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline is CC(C)C1CCCN(c2cc(Br)c(F)cc2N)CC1.
What is the InChIKey of 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline?
The InChIKey is AUUKSIAOLAQYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-10(2)11-4-3-6-19(7-5-11)15-8-12(16)13(17)9-14(15)18/h8-11H,3-7,18H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline?
4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline has a molecular weight of 329.26 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline is sourced from PubChem (CID 116735995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).