N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine

C12H15BrCl2FN — CID 107867124

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
SMILESCCC(CCl)(CCl)NCc1cccc(F)c1Br
InChIInChI=1S/C12H15BrCl2FN/c1-2-12(7-14,8-15)17-6-9-4-3-5-10(16)11(9)13/h3-5,17H,2,6-8H2,1H3
InChIKeyRDRPECFQBXEVAA-UHFFFAOYSA-N
MW343.07 g/mol
LogP4.30
Rot. Bonds6

About N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine

N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine (PubChem CID 107867124) has the molecular formula C12H15BrCl2FN and a molecular weight of 343.07 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
PubChem CID107867124
Molecular FormulaC12H15BrCl2FN
Molecular Weight343.07 g/mol
Exact Mass340.97
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
SMILESCCC(CCl)(CCl)NCc1cccc(F)c1Br
InChIInChI=1S/C12H15BrCl2FN/c1-2-12(7-14,8-15)17-6-9-4-3-5-10(16)11(9)13/h3-5,17H,2,6-8H2,1H3
InChIKeyRDRPECFQBXEVAA-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.07
LogP ≤ 54.30
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

N-[(2-bromo-4-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867058
3-(chloromethyl)-N-(naphthalen-1-ylmethyl)pentan-3-amine
CID 65030262
3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine
CID 113453891
N-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867232
N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104828121
N-[(2,3-difluorophenyl)methyl]-3-methylpentan-3-amine
CID 115630727
N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 113410278
1-(2-bromo-3-fluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722991
3-ethyl-N-[(2-ethylphenyl)methyl]pentan-3-amine
CID 65039204
N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
CID 107155929
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
CID 107867108
1-(2-bromo-3-fluorophenyl)-N-ethyl-3,3-dimethylpentan-2-amine
CID 105020510

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine (CID 107867124) is N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine is CCC(CCl)(CCl)NCc1cccc(F)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The InChIKey is RDRPECFQBXEVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2FN/c1-2-12(7-14,8-15)17-6-9-4-3-5-10(16)11(9)13/h3-5,17H,2,6-8H2,1H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine has a molecular weight of 343.07 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine is sourced from PubChem (CID 107867124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).