N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine

C12H14BrClFN — CID 112654410

IUPACN-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
SMILESFc1cccc(CN(CCBr)C2CC2)c1Cl
InChIInChI=1S/C12H14BrClFN/c13-6-7-16(10-4-5-10)8-9-2-1-3-11(15)12(9)14/h1-3,10H,4-8H2
InChIKeyNQRUHJSBTZWCJY-UHFFFAOYSA-N
MW306.61 g/mol
LogP3.84
Rot. Bonds5

About N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine

N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine (PubChem CID 112654410) has the molecular formula C12H14BrClFN and a molecular weight of 306.61 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
PubChem CID112654410
Molecular FormulaC12H14BrClFN
Molecular Weight306.61 g/mol
Exact Mass305.00
IUPAC NameN-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
SMILESFc1cccc(CN(CCBr)C2CC2)c1Cl
InChIInChI=1S/C12H14BrClFN/c13-6-7-16(10-4-5-10)8-9-2-1-3-11(15)12(9)14/h1-3,10H,4-8H2
InChIKeyNQRUHJSBTZWCJY-UHFFFAOYSA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.61
LogP ≤ 53.84
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-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
N-(2-bromoethyl)-N-[(2,3-dichlorophenyl)methyl]cyclopentanamine
CID 107310031
N-(2-bromoethyl)-N-[(2,6-difluorophenyl)methyl]cyclobutanamine
CID 102860832
N-(2-bromoethyl)-N-[(2-chloro-6-fluorophenyl)methyl]cyclopentanamine
CID 80673133
N-(2-bromoethyl)-N-[(2-chlorophenyl)methyl]cyclobutanamine
CID 102860888
N-(2-bromoethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopropanamine
CID 80668807
N-[(2-chloro-3-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599665
N-(2-bromoethyl)-N-[(4-bromo-2-fluorophenyl)methyl]cyclopropanamine
CID 80668899
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]pentan-3-amine
CID 112654428
N-(2-bromoethyl)-N-[(2-methoxyphenyl)methyl]cyclopropanamine
CID 80666884
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine (CID 112654410) is N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine is Fc1cccc(CN(CCBr)C2CC2)c1Cl.
What is the InChIKey of N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine?
The InChIKey is NQRUHJSBTZWCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFN/c13-6-7-16(10-4-5-10)8-9-2-1-3-11(15)12(9)14/h1-3,10H,4-8H2.
What are the key properties of N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine?
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine has a molecular weight of 306.61 g/mol, XLogP of 3.84, 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-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 112654410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).