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

C17H18BrF2N — CID 79723126

IUPACN-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1C)c1cc(Br)ccc1F
InChIInChI=1S/C17H18BrF2N/c1-3-8-21-17(14-10-13(19)6-4-11(14)2)15-9-12(18)5-7-16(15)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyIINZLCCLHXGNJV-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.12
Rot. Bonds5

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

N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine (PubChem CID 79723126) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
PubChem CID79723126
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1C)c1cc(Br)ccc1F
InChIInChI=1S/C17H18BrF2N/c1-3-8-21-17(14-10-13(19)6-4-11(14)2)15-9-12(18)5-7-16(15)20/h4-7,9-10,17,21H,3,8H2,1-2H3
InChIKeyIINZLCCLHXGNJV-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-[(5-bromo-2-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397007
N-[(5-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495638
N-[(5-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 114886623
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(5-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 65307696
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
N-[(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490176
N-[(2-bromo-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495714
N-[(3-bromo-4-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79722695
N-[(2,5-dibromophenyl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 63502138
N-[(5-bromo-2-fluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104790330
N-[(3-bromo-5-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 79722730

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine (CID 79723126) is N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(F)ccc1C)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is IINZLCCLHXGNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-3-8-21-17(14-10-13(19)6-4-11(14)2)15-9-12(18)5-7-16(15)20/h4-7,9-10,17,21H,3,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-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-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 79723126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).