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

C16H16Cl2FN — CID 115483862

IUPAC1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(F)cc1Cl)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C16H16Cl2FN/c1-9-6-13(14(17)7-10(9)2)16(20-3)12-5-4-11(19)8-15(12)18/h4-8,16,20H,1-3H3
InChIKeyHJJNFMQIKKGPNL-UHFFFAOYSA-N
MW312.22 g/mol
LogP5.06
Rot. Bonds3

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

1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine (PubChem CID 115483862) has the molecular formula C16H16Cl2FN and a molecular weight of 312.22 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
PubChem CID115483862
Molecular FormulaC16H16Cl2FN
Molecular Weight312.22 g/mol
Exact Mass311.06
IUPAC Name1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(F)cc1Cl)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C16H16Cl2FN/c1-9-6-13(14(17)7-10(9)2)16(20-3)12-5-4-11(19)8-15(12)18/h4-8,16,20H,1-3H3
InChIKeyHJJNFMQIKKGPNL-UHFFFAOYSA-N
XLogP5.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.22
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 107476209
N-[(2-chloro-4,5-dimethylphenyl)-(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 115484037
1-(2-chloro-4-fluorophenyl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 43482921
1-(2-chloro-4-fluorophenyl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 62946377
1-(2-chloro-4-fluorophenyl)-1-(2,5-dimethylthiophen-3-yl)-N-methylmethanamine
CID 43485300
1-(2-chloro-4-fluorophenyl)-1-(2,6-difluoro-3-methylphenyl)-N-methylmethanamine
CID 82823128
(1S)-1-(2-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 51694296
1-(2-chloro-4-methylphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 106857516
1-(2-chloro-4,5-dimethylphenyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 115483965
1-(4-bromo-2-methylphenyl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
CID 115483839
1-(2-chloro-4-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 43486940
1-(2-chloro-5-fluorophenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 105394908

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine (CID 115483862) is 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine is CNC(c1ccc(F)cc1Cl)c1cc(C)c(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine?
The InChIKey is HJJNFMQIKKGPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN/c1-9-6-13(14(17)7-10(9)2)16(20-3)12-5-4-11(19)8-15(12)18/h4-8,16,20H,1-3H3.
What are the key properties of 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine?
1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine has a molecular weight of 312.22 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethylphenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 115483862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).