3-(chloromethyl)-2-fluoro-N-methylaniline

C8H9ClFN — CID 121314539

IUPAC3-(chloromethyl)-2-fluoro-N-methylaniline
SMILESCNc1cccc(CCl)c1F
InChIInChI=1S/C8H9ClFN/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,11H,5H2,1H3
InChIKeyJADFGJZNRMSNKR-UHFFFAOYSA-N
MW173.62 g/mol
LogP2.61
Rot. Bonds2

About 3-(chloromethyl)-2-fluoro-N-methylaniline

3-(chloromethyl)-2-fluoro-N-methylaniline (PubChem CID 121314539) has the molecular formula C8H9ClFN and a molecular weight of 173.62 g/mol. Its IUPAC name is 3-(chloromethyl)-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name3-(chloromethyl)-2-fluoro-N-methylaniline
PubChem CID121314539
Molecular FormulaC8H9ClFN
Molecular Weight173.62 g/mol
Exact Mass173.04
IUPAC Name3-(chloromethyl)-2-fluoro-N-methylaniline
SMILESCNc1cccc(CCl)c1F
InChIInChI=1S/C8H9ClFN/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,11H,5H2,1H3
InChIKeyJADFGJZNRMSNKR-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.62
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N,3-dimethylaniline
CID 50998713
2,3-difluoro-N-methylaniline
CID 50998712
2-(2-chloroethyl)-N-methylaniline
CID 54331178
(3-ethyl-2-fluorophenyl)hydrazine
CID 130780549
1-(chloromethyl)-3-fluoro-2-methylbenzene
CID 53403085
1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene
CID 134622331
2-fluoro-N-methyl-3-(2-methylphenyl)aniline
CID 144912363
3-fluoro-1-N,2-N-dimethylbenzene-1,2-diamine
CID 69472911
N-methyl-2-(methylaminomethyl)aniline
CID 576504
7-chloro-8-fluoro-N-methylnaphthalen-1-amine
CID 164922493
1-(chloromethyl)-2-fluoro-3-phenoxybenzene
CID 141096763
3-[(E)-but-2-enoxy]-2-fluoro-N-methylaniline
CID 68777440

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-fluoro-N-methylaniline?
The IUPAC name of 3-(chloromethyl)-2-fluoro-N-methylaniline (CID 121314539) is 3-(chloromethyl)-2-fluoro-N-methylaniline.
What is the SMILES notation for 3-(chloromethyl)-2-fluoro-N-methylaniline?
The canonical SMILES for 3-(chloromethyl)-2-fluoro-N-methylaniline is CNc1cccc(CCl)c1F.
What is the InChIKey of 3-(chloromethyl)-2-fluoro-N-methylaniline?
The InChIKey is JADFGJZNRMSNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,11H,5H2,1H3.
What are the key properties of 3-(chloromethyl)-2-fluoro-N-methylaniline?
3-(chloromethyl)-2-fluoro-N-methylaniline has a molecular weight of 173.62 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-fluoro-N-methylaniline is sourced from PubChem (CID 121314539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).