N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline

C17H25BrFN — CID 65010526

IUPACN-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline
SMILESCCN(CC1(CBr)CCCCCC1)c1ccccc1F
InChIInChI=1S/C17H25BrFN/c1-2-20(16-10-6-5-9-15(16)19)14-17(13-18)11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-14H2,1H3
InChIKeyUFCYKLCGFVVUCX-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.39
Rot. Bonds5

About N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline

N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline (PubChem CID 65010526) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline
PubChem CID65010526
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC NameN-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline
SMILESCCN(CC1(CBr)CCCCCC1)c1ccccc1F
InChIInChI=1S/C17H25BrFN/c1-2-20(16-10-6-5-9-15(16)19)14-17(13-18)11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-14H2,1H3
InChIKeyUFCYKLCGFVVUCX-UHFFFAOYSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline?
The IUPAC name of N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline (CID 65010526) is N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline.
What is the SMILES notation for N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline?
The canonical SMILES for N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline is CCN(CC1(CBr)CCCCCC1)c1ccccc1F.
What is the InChIKey of N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline?
The InChIKey is UFCYKLCGFVVUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-2-20(16-10-6-5-9-15(16)19)14-17(13-18)11-7-3-4-8-12-17/h5-6,9-10H,2-4,7-8,11-14H2,1H3.
What are the key properties of N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline?
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline has a molecular weight of 342.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline is sourced from PubChem (CID 65010526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).