1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine

C12H14BrClFN — CID 115455628

IUPAC1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
SMILESFc1ccc(CNCC2(CCl)CC2)c(Br)c1
InChIInChI=1S/C12H14BrClFN/c13-11-5-10(15)2-1-9(11)6-16-8-12(7-14)3-4-12/h1-2,5,16H,3-4,6-8H2
InChIKeyZZTUWZIEOJKHAN-UHFFFAOYSA-N
MW306.61 g/mol
LogP3.70
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine

1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine (PubChem CID 115455628) has the molecular formula C12H14BrClFN and a molecular weight of 306.61 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
PubChem CID115455628
Molecular FormulaC12H14BrClFN
Molecular Weight306.61 g/mol
Exact Mass305.00
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
SMILESFc1ccc(CNCC2(CCl)CC2)c(Br)c1
InChIInChI=1S/C12H14BrClFN/c13-11-5-10(15)2-1-9(11)6-16-8-12(7-14)3-4-12/h1-2,5,16H,3-4,6-8H2
InChIKeyZZTUWZIEOJKHAN-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[[1-(chloromethyl)cyclohexyl]methyl]-4-fluorobenzene
CID 66033772
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine
CID 114757613
N-[(2-bromo-4-fluorophenyl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107232978
N-[[1-[(2-bromo-4-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 65194197
1-(3-bromo-2,6-difluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 106272393
N-[[1-[(2-bromo-4-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 66026264
N-[(2-bromo-4-fluorophenyl)methyl]-1-ethylcyclobutan-1-amine
CID 115732717
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-chloro-4-methylphenyl)methanamine
CID 106869882
2-[(2-bromo-4-fluorophenyl)methylamino]ethanol
CID 43416404
1-(2-bromo-4-fluorophenyl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28582593
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64568536
N-[(1-ethylcyclopropyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115968246

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine (CID 115455628) is 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine is Fc1ccc(CNCC2(CCl)CC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
The InChIKey is ZZTUWZIEOJKHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFN/c13-11-5-10(15)2-1-9(11)6-16-8-12(7-14)3-4-12/h1-2,5,16H,3-4,6-8H2.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine?
1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine has a molecular weight of 306.61 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine is sourced from PubChem (CID 115455628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).