N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane

C11H16BrClFN — CID 142451886

IUPACN-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
SMILESCCCNCc1ccc(Br)c(Cl)c1.CF
InChIInChI=1S/C10H13BrClN.CH3F/c1-2-5-13-7-8-3-4-9(11)10(12)6-8;1-2/h3-4,6,13H,2,5,7H2,1H3;1H3
InChIKeyIBZXSUSLKIHIEX-UHFFFAOYSA-N
MW296.61 g/mol
LogP4.19
Rot. Bonds4

About N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane

N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane (PubChem CID 142451886) has the molecular formula C11H16BrClFN and a molecular weight of 296.61 g/mol. Its IUPAC name is N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane.

Molecular Properties

Compound NameN-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
PubChem CID142451886
Molecular FormulaC11H16BrClFN
Molecular Weight296.61 g/mol
Exact Mass295.01
IUPAC NameN-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
SMILESCCCNCc1ccc(Br)c(Cl)c1.CF
InChIInChI=1S/C10H13BrClN.CH3F/c1-2-5-13-7-8-3-4-9(11)10(12)6-8;1-2/h3-4,6,13H,2,5,7H2,1H3;1H3
InChIKeyIBZXSUSLKIHIEX-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-3-chlorophenyl)methylamino]pentan-3-ol
CID 103581804
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
4-[(4-bromo-3-chlorophenyl)methylamino]butan-1-ol
CID 171065990
1-N-[(4-bromo-3-chlorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 103581679
2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335652
2-chloro-N-ethyl-N-propyl-4-(propylaminomethyl)aniline
CID 81148770
N-[(4-bromo-3-chlorophenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 103581569
N-[(4-bromo-3-chlorophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 103581873
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
N-[(4-bromo-3-chlorophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 103581662
N-[(4-bromo-3-chlorophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 114076532
2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106251907

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane?
The IUPAC name of N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane (CID 142451886) is N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane.
What is the SMILES notation for N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane?
The canonical SMILES for N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane is CCCNCc1ccc(Br)c(Cl)c1.CF.
What is the InChIKey of N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane?
The InChIKey is IBZXSUSLKIHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN.CH3F/c1-2-5-13-7-8-3-4-9(11)10(12)6-8;1-2/h3-4,6,13H,2,5,7H2,1H3;1H3.
What are the key properties of N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane?
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane has a molecular weight of 296.61 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane is sourced from PubChem (CID 142451886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).