3-(difluoromethoxy)-2-methylaniline

C8H9F2NO — CID 43437899

IUPAC3-(difluoromethoxy)-2-methylaniline
SMILESCc1c(N)cccc1OC(F)F
InChIInChI=1S/C8H9F2NO/c1-5-6(11)3-2-4-7(5)12-8(9)10/h2-4,8H,11H2,1H3
InChIKeyREBSFMJFKKVQBS-UHFFFAOYSA-N
MW173.16 g/mol
LogP2.18
Rot. Bonds2

About 3-(difluoromethoxy)-2-methylaniline

3-(difluoromethoxy)-2-methylaniline (PubChem CID 43437899) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-methylaniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-methylaniline
PubChem CID43437899
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name3-(difluoromethoxy)-2-methylaniline
SMILESCc1c(N)cccc1OC(F)F
InChIInChI=1S/C8H9F2NO/c1-5-6(11)3-2-4-7(5)12-8(9)10/h2-4,8H,11H2,1H3
InChIKeyREBSFMJFKKVQBS-UHFFFAOYSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-methylaniline?
The IUPAC name of 3-(difluoromethoxy)-2-methylaniline (CID 43437899) is 3-(difluoromethoxy)-2-methylaniline.
What is the SMILES notation for 3-(difluoromethoxy)-2-methylaniline?
The canonical SMILES for 3-(difluoromethoxy)-2-methylaniline is Cc1c(N)cccc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-2-methylaniline?
The InChIKey is REBSFMJFKKVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO/c1-5-6(11)3-2-4-7(5)12-8(9)10/h2-4,8H,11H2,1H3.
What are the key properties of 3-(difluoromethoxy)-2-methylaniline?
3-(difluoromethoxy)-2-methylaniline has a molecular weight of 173.16 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-methylaniline is sourced from PubChem (CID 43437899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).