N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline

C15H22BrFN2 — CID 107598571

IUPACN-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline
SMILESCC(CC1CCCCCN1)Nc1c(F)cccc1Br
InChIInChI=1S/C15H22BrFN2/c1-11(10-12-6-3-2-4-9-18-12)19-15-13(16)7-5-8-14(15)17/h5,7-8,11-12,18-19H,2-4,6,9-10H2,1H3
InChIKeyKELCHKMGDVYVSS-UHFFFAOYSA-N
MW329.26 g/mol
LogP4.31
Rot. Bonds4

About N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline

N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline (PubChem CID 107598571) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline.

Molecular Properties

Compound NameN-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline
PubChem CID107598571
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC NameN-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline
SMILESCC(CC1CCCCCN1)Nc1c(F)cccc1Br
InChIInChI=1S/C15H22BrFN2/c1-11(10-12-6-3-2-4-9-18-12)19-15-13(16)7-5-8-14(15)17/h5,7-8,11-12,18-19H,2-4,6,9-10H2,1H3
InChIKeyKELCHKMGDVYVSS-UHFFFAOYSA-N
XLogP4.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2,6-difluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79536255
2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79548792
4-bromo-2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549522
2-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540004
N-[1-(azepan-2-yl)propan-2-yl]-3-chloro-2-fluoroaniline
CID 79560372
4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540717
N-[1-(azepan-2-yl)propan-2-yl]-4-bromo-2,3-dichloroaniline
CID 107788121
1-(azepan-2-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]propan-2-amine
CID 81379842
2,4,6-tribromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541024
N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline
CID 79552971
N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline
CID 79559813
N-[1-(azepan-2-yl)propan-2-yl]-4-chloroaniline
CID 79553516

Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline?
The IUPAC name of N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline (CID 107598571) is N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline.
What is the SMILES notation for N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline?
The canonical SMILES for N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline is CC(CC1CCCCCN1)Nc1c(F)cccc1Br.
What is the InChIKey of N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline?
The InChIKey is KELCHKMGDVYVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-11(10-12-6-3-2-4-9-18-12)19-15-13(16)7-5-8-14(15)17/h5,7-8,11-12,18-19H,2-4,6,9-10H2,1H3.
What are the key properties of N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline?
N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline has a molecular weight of 329.26 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-6-fluoroaniline is sourced from PubChem (CID 107598571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).