3-(difluoromethoxy)-5-fluoroaniline

C7H6F3NO — CID 122199503

IUPAC3-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)cc(OC(F)F)c1
InChIInChI=1S/C7H6F3NO/c8-4-1-5(11)3-6(2-4)12-7(9)10/h1-3,7H,11H2
InChIKeyWFLKFQDDAKBSEQ-UHFFFAOYSA-N
MW177.12 g/mol
LogP2.01
Rot. Bonds2

About 3-(difluoromethoxy)-5-fluoroaniline

3-(difluoromethoxy)-5-fluoroaniline (PubChem CID 122199503) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-fluoroaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-fluoroaniline
PubChem CID122199503
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name3-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)cc(OC(F)F)c1
InChIInChI=1S/C7H6F3NO/c8-4-1-5(11)3-6(2-4)12-7(9)10/h1-3,7H,11H2
InChIKeyWFLKFQDDAKBSEQ-UHFFFAOYSA-N
XLogP2.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 52.01
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-bromo-1-[3-(difluoromethoxy)-5-fluorophenyl]pyrrolidin-2-one;3-(difluoromethoxy)-5-fluoroaniline
CID 162228515
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
CID 134629986
4-(difluoromethoxy)aniline
CID 737363
3-(2-cyclopropylethynyl)-5-(difluoromethoxy)aniline
CID 172555187
1-(difluoromethoxy)-3,5-dimethylbenzene;ethane
CID 144663718
4-(difluoromethoxy)-2,6-dimethylaniline;hydrochloride
CID 117071645
3-(cyclopropylmethoxy)-5-fluoroaniline
CID 80751840
3-(3,5-difluorophenoxy)-5-methylaniline
CID 112648476
4-[4-(difluoromethoxy)phenoxy]aniline
CID 71414941
2-amino-4-[3-(difluoromethoxy)-5-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407409
3-(3-chlorophenoxy)-5-fluoroaniline
CID 80752304

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-fluoroaniline?
The IUPAC name of 3-(difluoromethoxy)-5-fluoroaniline (CID 122199503) is 3-(difluoromethoxy)-5-fluoroaniline.
What is the SMILES notation for 3-(difluoromethoxy)-5-fluoroaniline?
The canonical SMILES for 3-(difluoromethoxy)-5-fluoroaniline is Nc1cc(F)cc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-5-fluoroaniline?
The InChIKey is WFLKFQDDAKBSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-4-1-5(11)3-6(2-4)12-7(9)10/h1-3,7H,11H2.
What are the key properties of 3-(difluoromethoxy)-5-fluoroaniline?
3-(difluoromethoxy)-5-fluoroaniline has a molecular weight of 177.12 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-fluoroaniline is sourced from PubChem (CID 122199503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).