N-(chloromethyl)-3-fluoro-N-methylaniline

C8H9ClFN — CID 115262926

IUPACN-(chloromethyl)-3-fluoro-N-methylaniline
SMILESCN(CCl)c1cccc(F)c1
InChIInChI=1S/C8H9ClFN/c1-11(6-9)8-4-2-3-7(10)5-8/h2-5H,6H2,1H3
InChIKeyLKYIZMCFGGGIGQ-UHFFFAOYSA-N
MW173.62 g/mol
LogP2.46
Rot. Bonds2

About N-(chloromethyl)-3-fluoro-N-methylaniline

N-(chloromethyl)-3-fluoro-N-methylaniline (PubChem CID 115262926) has the molecular formula C8H9ClFN and a molecular weight of 173.62 g/mol. Its IUPAC name is N-(chloromethyl)-3-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-(chloromethyl)-3-fluoro-N-methylaniline
PubChem CID115262926
Molecular FormulaC8H9ClFN
Molecular Weight173.62 g/mol
Exact Mass173.04
IUPAC NameN-(chloromethyl)-3-fluoro-N-methylaniline
SMILESCN(CCl)c1cccc(F)c1
InChIInChI=1S/C8H9ClFN/c1-11(6-9)8-4-2-3-7(10)5-8/h2-5H,6H2,1H3
InChIKeyLKYIZMCFGGGIGQ-UHFFFAOYSA-N
XLogP2.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethylaniline
CID 949
N,N-dimethyl-p-phenylenediamine
CID 7472
N,N-Diethylaniline
CID 7061
N,N,N',N'-tetramethyl-p-phenylenediamine
CID 7490
Trimethylphenylammonium iodide
CID 94135
Aniline Mustard
CID 11108
Phenyltrimethylammonium chloride
CID 67309
1,2-Ethanediamine, N1-ethyl-N2,N2-dimethyl-N1-phenyl-
CID 33984
3-(Ethylphenylamino)propanenitrile
CID 8995
Tetramethyl-p-phenylenediamine dihydrochloride
CID 71561
4-Fluoro-N-methyl-N-nitrosobenzenamine
CID 13641
Trimethylphenylammonium hydroxide
CID 15913

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-3-fluoro-N-methylaniline?
The IUPAC name of N-(chloromethyl)-3-fluoro-N-methylaniline (CID 115262926) is N-(chloromethyl)-3-fluoro-N-methylaniline.
What is the SMILES notation for N-(chloromethyl)-3-fluoro-N-methylaniline?
The canonical SMILES for N-(chloromethyl)-3-fluoro-N-methylaniline is CN(CCl)c1cccc(F)c1.
What is the InChIKey of N-(chloromethyl)-3-fluoro-N-methylaniline?
The InChIKey is LKYIZMCFGGGIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN/c1-11(6-9)8-4-2-3-7(10)5-8/h2-5H,6H2,1H3.
What are the key properties of N-(chloromethyl)-3-fluoro-N-methylaniline?
N-(chloromethyl)-3-fluoro-N-methylaniline has a molecular weight of 173.62 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-3-fluoro-N-methylaniline is sourced from PubChem (CID 115262926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).