3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline

C15H16BrFN2 — CID 60791830

IUPAC3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1ccc(F)cc1)Cc1ccc(N)cc1Br
InChIInChI=1S/C15H16BrFN2/c1-19(9-11-2-5-13(17)6-3-11)10-12-4-7-14(18)8-15(12)16/h2-8H,9-10,18H2,1H3
InChIKeyFKHXLBRPGRHTKO-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.80
Rot. Bonds4

About 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline

3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline (PubChem CID 60791830) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
PubChem CID60791830
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
SMILESCN(Cc1ccc(F)cc1)Cc1ccc(N)cc1Br
InChIInChI=1S/C15H16BrFN2/c1-19(9-11-2-5-13(17)6-3-11)10-12-4-7-14(18)8-15(12)16/h2-8H,9-10,18H2,1H3
InChIKeyFKHXLBRPGRHTKO-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline?
The IUPAC name of 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline (CID 60791830) is 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline.
What is the SMILES notation for 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline?
The canonical SMILES for 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline is CN(Cc1ccc(F)cc1)Cc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline?
The InChIKey is FKHXLBRPGRHTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c1-19(9-11-2-5-13(17)6-3-11)10-12-4-7-14(18)8-15(12)16/h2-8H,9-10,18H2,1H3.
What are the key properties of 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline?
3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline has a molecular weight of 323.21 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline is sourced from PubChem (CID 60791830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).