3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline

C15H15ClFN — CID 106530412

IUPAC3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline
SMILESCc1ccccc1N(C)c1cc(F)cc(CCl)c1
InChIInChI=1S/C15H15ClFN/c1-11-5-3-4-6-15(11)18(2)14-8-12(10-16)7-13(17)9-14/h3-9H,10H2,1-2H3
InChIKeyMWMQKVXCBCTIAK-UHFFFAOYSA-N
MW263.74 g/mol
LogP4.64
Rot. Bonds3

About 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline

3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline (PubChem CID 106530412) has the molecular formula C15H15ClFN and a molecular weight of 263.74 g/mol. Its IUPAC name is 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline
PubChem CID106530412
Molecular FormulaC15H15ClFN
Molecular Weight263.74 g/mol
Exact Mass263.09
IUPAC Name3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline
SMILESCc1ccccc1N(C)c1cc(F)cc(CCl)c1
InChIInChI=1S/C15H15ClFN/c1-11-5-3-4-6-15(11)18(2)14-8-12(10-16)7-13(17)9-14/h3-9H,10H2,1-2H3
InChIKeyMWMQKVXCBCTIAK-UHFFFAOYSA-N
XLogP4.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.74
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline?
The IUPAC name of 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline (CID 106530412) is 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline.
What is the SMILES notation for 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline?
The canonical SMILES for 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline is Cc1ccccc1N(C)c1cc(F)cc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline?
The InChIKey is MWMQKVXCBCTIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN/c1-11-5-3-4-6-15(11)18(2)14-8-12(10-16)7-13(17)9-14/h3-9H,10H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline?
3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline has a molecular weight of 263.74 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylphenyl)aniline is sourced from PubChem (CID 106530412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).