4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline

C9H12BrFN2 — CID 3045081

IUPAC4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline
SMILESCN(C)Cc1cc(Br)cc(F)c1N
InChIInChI=1S/C9H12BrFN2/c1-13(2)5-6-3-7(10)4-8(11)9(6)12/h3-4H,5,12H2,1-2H3
InChIKeyTZJKEMPDUADNQU-UHFFFAOYSA-N
MW247.11 g/mol
LogP2.23
Rot. Bonds2

About 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline

4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline (PubChem CID 3045081) has the molecular formula C9H12BrFN2 and a molecular weight of 247.11 g/mol. Its IUPAC name is 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline
PubChem CID3045081
Molecular FormulaC9H12BrFN2
Molecular Weight247.11 g/mol
Exact Mass246.02
IUPAC Name4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline
SMILESCN(C)Cc1cc(Br)cc(F)c1N
InChIInChI=1S/C9H12BrFN2/c1-13(2)5-6-3-7(10)4-8(11)9(6)12/h3-4H,5,12H2,1-2H3
InChIKeyTZJKEMPDUADNQU-UHFFFAOYSA-N
XLogP2.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 52.23
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 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline?
The IUPAC name of 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline (CID 3045081) is 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline.
What is the SMILES notation for 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline?
The canonical SMILES for 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline is CN(C)Cc1cc(Br)cc(F)c1N.
What is the InChIKey of 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline?
The InChIKey is TZJKEMPDUADNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2/c1-13(2)5-6-3-7(10)4-8(11)9(6)12/h3-4H,5,12H2,1-2H3.
What are the key properties of 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline?
4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline has a molecular weight of 247.11 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline is sourced from PubChem (CID 3045081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).