N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine

C17H25BrFN — CID 65006736

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine
SMILESCC(c1ccccc1F)N(C)CC1(CBr)CCCCC1
InChIInChI=1S/C17H25BrFN/c1-14(15-8-4-5-9-16(15)19)20(2)13-17(12-18)10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
InChIKeyGBXXQURFWHRKJO-UHFFFAOYSA-N
MW342.30 g/mol
LogP5.16
Rot. Bonds5

About N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine

N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine (PubChem CID 65006736) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine
PubChem CID65006736
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine
SMILESCC(c1ccccc1F)N(C)CC1(CBr)CCCCC1
InChIInChI=1S/C17H25BrFN/c1-14(15-8-4-5-9-16(15)19)20(2)13-17(12-18)10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
InChIKeyGBXXQURFWHRKJO-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(bromomethyl)cycloheptyl]methyl]-N-ethyl-2-fluoroaniline
CID 65010526
4-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]piperidin-4-ol
CID 62977944
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-methylaniline
CID 65010121
N-[[1-(bromomethyl)cyclobutyl]methyl]-N-methylpropan-2-amine
CID 65009190
4-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-4-methyloxolan-3-amine
CID 66263079
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 65480545
N-[[1-(bromomethyl)cycloheptyl]methyl]-N-methylpentan-3-amine
CID 65010565
1-[1-(2-fluorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980625
2-(bromomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylpentan-1-amine
CID 65013097
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-fluorophenyl)-N-methylethanamine
CID 63457680
6-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]-2,2-dimethylcyclohexan-1-amine
CID 79843106
2-(1-aminocyclopentyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylacetamide
CID 64685885

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine (CID 65006736) is N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine is CC(c1ccccc1F)N(C)CC1(CBr)CCCCC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine?
The InChIKey is GBXXQURFWHRKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-14(15-8-4-5-9-16(15)19)20(2)13-17(12-18)10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3.
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine?
N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine has a molecular weight of 342.30 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclohexyl]methyl]-1-(2-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 65006736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).