N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine

C13H18BrFN2 — CID 107598238

IUPACN-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine
SMILESCN1CCCC(Nc2c(F)cccc2Br)CC1
InChIInChI=1S/C13H18BrFN2/c1-17-8-3-4-10(7-9-17)16-13-11(14)5-2-6-12(13)15/h2,5-6,10,16H,3-4,7-9H2,1H3
InChIKeyOFVNPGFYUFANKZ-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.48
Rot. Bonds2

About N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine

N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine (PubChem CID 107598238) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine
PubChem CID107598238
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC NameN-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine
SMILESCN1CCCC(Nc2c(F)cccc2Br)CC1
InChIInChI=1S/C13H18BrFN2/c1-17-8-3-4-10(7-9-17)16-13-11(14)5-2-6-12(13)15/h2,5-6,10,16H,3-4,7-9H2,1H3
InChIKeyOFVNPGFYUFANKZ-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine?
The IUPAC name of N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine (CID 107598238) is N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine.
What is the SMILES notation for N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine?
The canonical SMILES for N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine is CN1CCCC(Nc2c(F)cccc2Br)CC1.
What is the InChIKey of N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine?
The InChIKey is OFVNPGFYUFANKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-17-8-3-4-10(7-9-17)16-13-11(14)5-2-6-12(13)15/h2,5-6,10,16H,3-4,7-9H2,1H3.
What are the key properties of N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine?
N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine has a molecular weight of 301.20 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-fluorophenyl)-1-methylazepan-4-amine is sourced from PubChem (CID 107598238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).