N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine

C16H16Br2FN — CID 43495338

IUPACN-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C16H16Br2FN/c1-2-8-20-16(11-4-3-5-13(19)9-11)14-10-12(17)6-7-15(14)18/h3-7,9-10,16,20H,2,8H2,1H3
InChIKeyNKYKYFLXQCQRME-UHFFFAOYSA-N
MW401.12 g/mol
LogP5.44
Rot. Bonds5

About N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine

N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine (PubChem CID 43495338) has the molecular formula C16H16Br2FN and a molecular weight of 401.12 g/mol. Its IUPAC name is N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine
PubChem CID43495338
Molecular FormulaC16H16Br2FN
Molecular Weight401.12 g/mol
Exact Mass398.96
IUPAC NameN-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C16H16Br2FN/c1-2-8-20-16(11-4-3-5-13(19)9-11)14-10-12(17)6-7-15(14)18/h3-7,9-10,16,20H,2,8H2,1H3
InChIKeyNKYKYFLXQCQRME-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 63503524
N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 115791846
N-[(4-chloro-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 107998653
N-[(2-bromo-6-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 114558957
N-[(2-chloro-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 81454710
N-[(2-chloro-3-fluorophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 115791844
N-[(2,3-difluorophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 63988399
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130545
N-[(3,4-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43494013
N-[(3-fluorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 115791989
N-[(2-ethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 115791800

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine (CID 43495338) is N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine is CCCNC(c1cccc(F)c1)c1cc(Br)ccc1Br.
What is the InChIKey of N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine?
The InChIKey is NKYKYFLXQCQRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2FN/c1-2-8-20-16(11-4-3-5-13(19)9-11)14-10-12(17)6-7-15(14)18/h3-7,9-10,16,20H,2,8H2,1H3.
What are the key properties of N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine?
N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine has a molecular weight of 401.12 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43495338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).