N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine

C15H20Br2FN — CID 80674032

IUPACN-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
SMILESFc1ccc(CN(CCBr)C2CCCCC2)cc1Br
InChIInChI=1S/C15H20Br2FN/c16-8-9-19(13-4-2-1-3-5-13)11-12-6-7-15(18)14(17)10-12/h6-7,10,13H,1-5,8-9,11H2
InChIKeyKFSJUPYEGSQJKX-UHFFFAOYSA-N
MW393.14 g/mol
LogP5.12
Rot. Bonds5

About N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine

N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine (PubChem CID 80674032) has the molecular formula C15H20Br2FN and a molecular weight of 393.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
PubChem CID80674032
Molecular FormulaC15H20Br2FN
Molecular Weight393.14 g/mol
Exact Mass390.99
IUPAC NameN-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
SMILESFc1ccc(CN(CCBr)C2CCCCC2)cc1Br
InChIInChI=1S/C15H20Br2FN/c16-8-9-19(13-4-2-1-3-5-13)11-12-6-7-15(18)14(17)10-12/h6-7,10,13H,1-5,8-9,11H2
InChIKeyKFSJUPYEGSQJKX-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.14
LogP ≤ 55.12
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-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine (CID 80674032) is N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine is Fc1ccc(CN(CCBr)C2CCCCC2)cc1Br.
What is the InChIKey of N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine?
The InChIKey is KFSJUPYEGSQJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2FN/c16-8-9-19(13-4-2-1-3-5-13)11-12-6-7-15(18)14(17)10-12/h6-7,10,13H,1-5,8-9,11H2.
What are the key properties of N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine?
N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine has a molecular weight of 393.14 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine is sourced from PubChem (CID 80674032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).