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

C12H14Br2FN — CID 80668899

IUPACN-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine
SMILESFc1cc(Br)ccc1CN(CCBr)C1CC1
InChIInChI=1S/C12H14Br2FN/c13-5-6-16(11-3-4-11)8-9-1-2-10(14)7-12(9)15/h1-2,7,11H,3-6,8H2
InChIKeyXBIMRSQHUKUHGW-UHFFFAOYSA-N
MW351.06 g/mol
LogP3.95
Rot. Bonds5

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

N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine (PubChem CID 80668899) has the molecular formula C12H14Br2FN and a molecular weight of 351.06 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine
PubChem CID80668899
Molecular FormulaC12H14Br2FN
Molecular Weight351.06 g/mol
Exact Mass348.95
IUPAC NameN-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine
SMILESFc1cc(Br)ccc1CN(CCBr)C1CC1
InChIInChI=1S/C12H14Br2FN/c13-5-6-16(11-3-4-11)8-9-1-2-10(14)7-12(9)15/h1-2,7,11H,3-6,8H2
InChIKeyXBIMRSQHUKUHGW-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.06
LogP ≤ 53.95
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-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
CID 112654410
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
N-[(4-bromo-2-chlorophenyl)methyl]-N-(3-bromopropyl)cyclobutanamine
CID 102860014
N-(2-bromoethyl)-N-[(5-fluoro-2-methylphenyl)methyl]cyclobutanamine
CID 102860764
N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106869935
3-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]-N'-hydroxypropanimidamide
CID 76936916
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine
CID 102860832
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
CID 80674032

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine (CID 80668899) is N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine is Fc1cc(Br)ccc1CN(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine?
The InChIKey is XBIMRSQHUKUHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2FN/c13-5-6-16(11-3-4-11)8-9-1-2-10(14)7-12(9)15/h1-2,7,11H,3-6,8H2.
What are the key properties of N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine?
N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine has a molecular weight of 351.06 g/mol, XLogP of 3.95, 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-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 80668899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).