N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine

C12H15BrCl2FN — CID 107867078

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
SMILESCCC(CCl)(CCl)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H15BrCl2FN/c1-2-12(7-14,8-15)17-6-9-3-10(13)5-11(16)4-9/h3-5,17H,2,6-8H2,1H3
InChIKeyWLIMMPZOLHTTBR-UHFFFAOYSA-N
MW343.07 g/mol
LogP4.30
Rot. Bonds6

About N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine

N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine (PubChem CID 107867078) has the molecular formula C12H15BrCl2FN and a molecular weight of 343.07 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
PubChem CID107867078
Molecular FormulaC12H15BrCl2FN
Molecular Weight343.07 g/mol
Exact Mass340.97
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
SMILESCCC(CCl)(CCl)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C12H15BrCl2FN/c1-2-12(7-14,8-15)17-6-9-3-10(13)5-11(16)4-9/h3-5,17H,2,6-8H2,1H3
InChIKeyWLIMMPZOLHTTBR-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-[(4-bromophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867232
N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
CID 79708710
N-[(2-bromo-4-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867058
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[(3-bromo-5-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104760534
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
CID 107867108
N-[(3-bromo-5-fluorophenyl)methyl]-1-methylcyclohexan-1-amine
CID 79710408
N-[(2-bromo-3-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine
CID 107867124
1-(3-bromo-5-fluorophenyl)-2-methylbutan-2-amine
CID 79702455
2-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-N-propan-2-ylbutan-1-amine
CID 79709505
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]ethanamine
CID 114505284
N-[(3-bromo-5-fluorophenyl)methyl]-3-chlorobutan-1-amine
CID 79709186

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine (CID 107867078) is N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine is CCC(CCl)(CCl)NCc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
The InChIKey is WLIMMPZOLHTTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2FN/c1-2-12(7-14,8-15)17-6-9-3-10(13)5-11(16)4-9/h3-5,17H,2,6-8H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine?
N-[(3-bromo-5-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-[(3-bromo-5-fluorophenyl)methyl]-1-chloro-2-(chloromethyl)butan-2-amine is sourced from PubChem (CID 107867078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).