1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine

C16H16BrClFN — CID 106764470

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(C)c1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H16BrClFN/c1-9-6-10(2)8-11(7-9)16(20-3)12-4-5-13(17)14(18)15(12)19/h4-8,16,20H,1-3H3
InChIKeyNHTPDXZMWFVNSU-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.17
Rot. Bonds3

About 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine

1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine (PubChem CID 106764470) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
PubChem CID106764470
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)cc(C)c1)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H16BrClFN/c1-9-6-10(2)8-11(7-9)16(20-3)12-4-5-13(17)14(18)15(12)19/h4-8,16,20H,1-3H3
InChIKeyNHTPDXZMWFVNSU-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.17
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

[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethylphenyl)methyl]hydrazine
CID 106765432
1-(4-bromo-3-chloro-2-fluorophenyl)-N-methyl-1-(2-methylphenyl)methanamine
CID 106762319
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(2-methoxy-5-methylphenyl)-N-methylmethanamine
CID 106764769
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-bromo-2-fluorophenyl)-N-methylmethanamine
CID 107953930
[(4-bromo-3-chloro-2-fluorophenyl)-(3,4,5-trifluorophenyl)methyl]hydrazine
CID 106765223
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 106764942
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(2,6-dimethyl-3-pyridinyl)-N-methylmethanamine
CID 106764395
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3-ethoxyphenyl)-N-methylmethanamine
CID 106762224
[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]hydrazine
CID 106765528
1-(4-bromo-3-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 115796591
1-(4-bromo-3-chlorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 115797356
1-(4-bromo-2-fluorophenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 114906456

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine (CID 106764470) is 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine is CNC(c1cc(C)cc(C)c1)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine?
The InChIKey is NHTPDXZMWFVNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-9-6-10(2)8-11(7-9)16(20-3)12-4-5-13(17)14(18)15(12)19/h4-8,16,20H,1-3H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine?
1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylmethanamine is sourced from PubChem (CID 106764470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).