1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine

C12H12BrF2N3 — CID 106263450

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H12BrF2N3/c1-18-5-4-17-11(18)7-16-6-8-10(14)3-2-9(13)12(8)15/h2-5,16H,6-7H2,1H3
InChIKeyUGWCEUFPOQDMAX-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.75
Rot. Bonds4

About 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine

1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 106263450) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID106263450
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCn1ccnc1CNCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H12BrF2N3/c1-18-5-4-17-11(18)7-16-6-8-10(14)3-2-9(13)12(8)15/h2-5,16H,6-7H2,1H3
InChIKeyUGWCEUFPOQDMAX-UHFFFAOYSA-N
XLogP2.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 66472439
2,6-dibromo-4-[[(1-methylimidazol-2-yl)methylamino]methyl]phenol
CID 107740789
N-[(1-methylimidazol-2-yl)methyl]-1-(2,4,5-trifluorophenyl)methanamine
CID 113263576
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(triazol-1-yl)ethanamine
CID 106263716
1-(2-chloro-3-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 112652047
2,6-difluoro-3-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 82818939
1-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylimidazole
CID 106269522
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
1-(4-bromo-3-nitrophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 55168277
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 107342350
1-(1-methylimidazol-2-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103738791
N-[(3-bromo-2,6-difluorophenyl)methyl]-2,2,3-trimethylbutan-1-amine
CID 114165733

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine (CID 106263450) is 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine is Cn1ccnc1CNCc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is UGWCEUFPOQDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c1-18-5-4-17-11(18)7-16-6-8-10(14)3-2-9(13)12(8)15/h2-5,16H,6-7H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine?
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 316.15 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 106263450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).