1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine

C15H13BrClF2N — CID 106944481

IUPAC1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(Cl)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H13BrClF2N/c1-8-5-9(7-10(17)6-8)15(20-2)13-12(18)4-3-11(16)14(13)19/h3-7,15,20H,1-2H3
InChIKeyNXWATEXLFHDSIW-UHFFFAOYSA-N
MW360.63 g/mol
LogP5.00
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine

1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine (PubChem CID 106944481) has the molecular formula C15H13BrClF2N and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
PubChem CID106944481
Molecular FormulaC15H13BrClF2N
Molecular Weight360.63 g/mol
Exact Mass358.99
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(Cl)c1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H13BrClF2N/c1-8-5-9(7-10(17)6-8)15(20-2)13-12(18)4-3-11(16)14(13)19/h3-7,15,20H,1-2H3
InChIKeyNXWATEXLFHDSIW-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-5-methylphenyl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 81323793
1-(2-chloro-4-fluoro-5-methylphenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
CID 81323089
1-(3-chloro-5-methylphenyl)-1-(3-fluoro-4-methylphenyl)-N-methylmethanamine
CID 107130082
1-(3,5-dichlorophenyl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 115859907
1-(3-bromo-2,6-difluorophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 106942434
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 106764470
1-(4-bromo-3-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 115796591
1-(3-bromo-2,6-difluorophenyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 106944665
1-(4-bromo-2,6-difluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 115797203
1-(3-chloro-5-methylphenyl)-1-(2,4-dichlorophenyl)-N-methylmethanamine
CID 81324012
1-(4-bromo-5-methylthiophen-2-yl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine
CID 102827385
2-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)ethanamine
CID 106273635

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine (CID 106944481) is 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine is CNC(c1cc(C)cc(Cl)c1)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine?
The InChIKey is NXWATEXLFHDSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2N/c1-8-5-9(7-10(17)6-8)15(20-2)13-12(18)4-3-11(16)14(13)19/h3-7,15,20H,1-2H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine?
1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine has a molecular weight of 360.63 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-1-(3-chloro-5-methylphenyl)-N-methylmethanamine is sourced from PubChem (CID 106944481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).