2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride

C8H9ClF3NO — CID 119081480

IUPAC2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride
SMILESCc1cc(N)c(OC(F)F)c(F)c1.Cl
InChIInChI=1S/C8H8F3NO.ClH/c1-4-2-5(9)7(6(12)3-4)13-8(10)11;/h2-3,8H,12H2,1H3;1H
InChIKeyMZKLYSUTZWTIJA-UHFFFAOYSA-N
MW227.61 g/mol
LogP2.74
Rot. Bonds2

About 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride

2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride (PubChem CID 119081480) has the molecular formula C8H9ClF3NO and a molecular weight of 227.61 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride.

Molecular Properties

Compound Name2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride
PubChem CID119081480
Molecular FormulaC8H9ClF3NO
Molecular Weight227.61 g/mol
Exact Mass227.03
IUPAC Name2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride
SMILESCc1cc(N)c(OC(F)F)c(F)c1.Cl
InChIInChI=1S/C8H8F3NO.ClH/c1-4-2-5(9)7(6(12)3-4)13-8(10)11;/h2-3,8H,12H2,1H3;1H
InChIKeyMZKLYSUTZWTIJA-UHFFFAOYSA-N
XLogP2.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 52.74
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

3-amino-2-(difluoromethoxy)-5-methylbenzonitrile
CID 171013263
3-amino-4-(difluoromethoxy)-5-fluorobenzonitrile
CID 171013262
2-(difluoromethoxy)-1,3-difluoro-5-(4-methylphenyl)benzene
CID 21026870
7-(difluoromethoxy)-1-fluoro-3-methylnaphthalene
CID 58839694
3-fluoro-2,5-dimethylaniline
CID 55289526
2-[3,5-difluoro-4-(1,2,2,2-tetrafluoroethoxy)phenyl]-1,3-difluoro-5-methylbenzene
CID 21026855
2-(difluoromethoxy)-3,5-dimethylbenzenesulfonamide
CID 165474374
3-amino-4-(difluoromethoxy)-5-methylbenzonitrile
CID 171013068
2-(difluoromethoxy)-3,6-difluoroaniline
CID 130982314
8-fluoro-2,6-dimethylquinolin-4-amine
CID 62203956
2-fluoro-4-methylaniline;hydrochloride
CID 139976919
1-(difluoromethoxy)-3,5-dimethylbenzene;ethane
CID 144663718

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride?
The IUPAC name of 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride (CID 119081480) is 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride.
What is the SMILES notation for 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride?
The canonical SMILES for 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride is Cc1cc(N)c(OC(F)F)c(F)c1.Cl.
What is the InChIKey of 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride?
The InChIKey is MZKLYSUTZWTIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO.ClH/c1-4-2-5(9)7(6(12)3-4)13-8(10)11;/h2-3,8H,12H2,1H3;1H.
What are the key properties of 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride?
2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride has a molecular weight of 227.61 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-3-fluoro-5-methylaniline;hydrochloride is sourced from PubChem (CID 119081480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).