[1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine

C13H18BrFN2 — CID 115053446

IUPAC[1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine
SMILESNCC1(F)CCCN(c2ccccc2Br)CC1
InChIInChI=1S/C13H18BrFN2/c14-11-4-1-2-5-12(11)17-8-3-6-13(15,10-16)7-9-17/h1-2,4-5H,3,6-10,16H2
InChIKeyVVCXUOBZCMAIMR-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.11
Rot. Bonds2

About [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine

[1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine (PubChem CID 115053446) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine
PubChem CID115053446
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name[1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine
SMILESNCC1(F)CCCN(c2ccccc2Br)CC1
InChIInChI=1S/C13H18BrFN2/c14-11-4-1-2-5-12(11)17-8-3-6-13(15,10-16)7-9-17/h1-2,4-5H,3,6-10,16H2
InChIKeyVVCXUOBZCMAIMR-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine?
The IUPAC name of [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine (CID 115053446) is [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine.
What is the SMILES notation for [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine?
The canonical SMILES for [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine is NCC1(F)CCCN(c2ccccc2Br)CC1.
What is the InChIKey of [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine?
The InChIKey is VVCXUOBZCMAIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c14-11-4-1-2-5-12(11)17-8-3-6-13(15,10-16)7-9-17/h1-2,4-5H,3,6-10,16H2.
What are the key properties of [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine?
[1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine has a molecular weight of 301.20 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromophenyl)-4-fluoroazepan-4-yl]methanamine is sourced from PubChem (CID 115053446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).