4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride

C9H12ClF2NO — CID 117071645

IUPAC4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride
SMILESCc1cc(OC(F)F)cc(C)c1N.Cl
InChIInChI=1S/C9H11F2NO.ClH/c1-5-3-7(13-9(10)11)4-6(2)8(5)12;/h3-4,9H,12H2,1-2H3;1H
InChIKeyFJLKCTAGHREPPT-UHFFFAOYSA-N
MW223.65 g/mol
LogP2.91
Rot. Bonds2

About 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride

4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride (PubChem CID 117071645) has the molecular formula C9H12ClF2NO and a molecular weight of 223.65 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride
PubChem CID117071645
Molecular FormulaC9H12ClF2NO
Molecular Weight223.65 g/mol
Exact Mass223.06
IUPAC Name4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride
SMILESCc1cc(OC(F)F)cc(C)c1N.Cl
InChIInChI=1S/C9H11F2NO.ClH/c1-5-3-7(13-9(10)11)4-6(2)8(5)12;/h3-4,9H,12H2,1-2H3;1H
InChIKeyFJLKCTAGHREPPT-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.65
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-amino-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171011845
4-(difluoromethoxy)-2,6-dimethylbenzaldehyde
CID 131524664
1-(difluoromethoxy)-3,5-dimethylbenzene;ethane
CID 144663718
1-[4-(difluoromethoxy)-2,6-dimethylphenyl]ethanone
CID 131525559
1,4-bis(difluoromethoxy)-2-methylbenzene
CID 71140593
5-(difluoromethoxy)-2,3-dimethylpyridine
CID 130882921
3-(difluoromethoxy)-5-fluoroaniline
CID 122199503
bis(4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline);dihydrochloride
CID 69109128
5-(difluoromethoxy)-2-iodo-3-methylpyridine
CID 172531797
2,4-bis(difluoromethoxy)-1-methylbenzene
CID 58550750
4-(difluoromethoxy)-2-fluoro-1-methylbenzene;ethane
CID 142506670
4-(difluoromethoxy)aniline
CID 737363

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride?
The IUPAC name of 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride (CID 117071645) is 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride?
The canonical SMILES for 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride is Cc1cc(OC(F)F)cc(C)c1N.Cl.
What is the InChIKey of 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride?
The InChIKey is FJLKCTAGHREPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO.ClH/c1-5-3-7(13-9(10)11)4-6(2)8(5)12;/h3-4,9H,12H2,1-2H3;1H.
What are the key properties of 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride?
4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride has a molecular weight of 223.65 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride is sourced from PubChem (CID 117071645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).