1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine

C9H10BrF2N — CID 129130089

IUPAC1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine
SMILESCNC(C)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C9H10BrF2N/c1-5(13-2)6-3-7(11)9(10)8(12)4-6/h3-5,13H,1-2H3
InChIKeyAZOOOHIJQCPDQN-UHFFFAOYSA-N
MW250.09 g/mol
LogP3.01
Rot. Bonds2

About 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine

1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine (PubChem CID 129130089) has the molecular formula C9H10BrF2N and a molecular weight of 250.09 g/mol. Its IUPAC name is 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine
PubChem CID129130089
Molecular FormulaC9H10BrF2N
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine
SMILESCNC(C)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C9H10BrF2N/c1-5(13-2)6-3-7(11)9(10)8(12)4-6/h3-5,13H,1-2H3
InChIKeyAZOOOHIJQCPDQN-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dibromophenyl)-N-methylethanamine
CID 23147742
2-fluoro-4-[(1R)-1-(methylamino)ethyl]phenol
CID 29038942
(1S)-1-(3,4-difluoro-5-methoxyphenyl)-N-methylethanamine
CID 130783775
1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine
CID 60884307
(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine
CID 131091332
2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
CID 131163051
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-propan-2-ylaniline
CID 43284213
2-fluoro-6-methoxy-4-[(1R)-1-(methylamino)ethyl]phenol
CID 55276230
1-[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 63531848
(1S)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130663868
(1R)-1-(3-bromo-4-chlorophenyl)-N-methylethanamine
CID 130682400
1-(6-bromo-2,3-difluorophenyl)-N-methylethanamine
CID 165477245

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine (CID 129130089) is 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine is CNC(C)c1cc(F)c(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine?
The InChIKey is AZOOOHIJQCPDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N/c1-5(13-2)6-3-7(11)9(10)8(12)4-6/h3-5,13H,1-2H3.
What are the key properties of 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine?
1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine has a molecular weight of 250.09 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 129130089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).