N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine

C17H18BrF2N — CID 107130545

IUPACN-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(F)c1)c1cc(F)ccc1Br
InChIInChI=1S/C17H18BrF2N/c1-3-8-21-17(12-5-4-11(2)16(20)9-12)14-10-13(19)6-7-15(14)18/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyIQDOHOPEZVJTLZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.12
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine

N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine (PubChem CID 107130545) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
PubChem CID107130545
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C)c(F)c1)c1cc(F)ccc1Br
InChIInChI=1S/C17H18BrF2N/c1-3-8-21-17(12-5-4-11(2)16(20)9-12)14-10-13(19)6-7-15(14)18/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyIQDOHOPEZVJTLZ-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79722695
[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]hydrazine
CID 107131075
N-[(3-fluoro-4-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494693
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 63503524
N-[(4-bromo-3-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130155
N-[(5-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130343
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115805273
N-[(2-bromofuran-3-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130022
N-[(2-bromo-5-fluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107562122
N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43495338
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine (CID 107130545) is N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(C)c(F)c1)c1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine?
The InChIKey is IQDOHOPEZVJTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-3-8-21-17(12-5-4-11(2)16(20)9-12)14-10-13(19)6-7-15(14)18/h4-7,9-10,17,21H,3,8H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine?
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine has a molecular weight of 354.24 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107130545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).