2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine

C14H10F3NO3 — CID 175795190

IUPAC2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine
SMILESNc1cccc2c1OC(Oc1cccc(C(F)(F)F)c1)O2
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)8-3-1-4-9(7-8)19-13-20-11-6-2-5-10(18)12(11)21-13/h1-7,13H,18H2
InChIKeyFQCVYTDIWIJIBF-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.42
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine

2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine (PubChem CID 175795190) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine
PubChem CID175795190
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine
SMILESNc1cccc2c1OC(Oc1cccc(C(F)(F)F)c1)O2
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)8-3-1-4-9(7-8)19-13-20-11-6-2-5-10(18)12(11)21-13/h1-7,13H,18H2
InChIKeyFQCVYTDIWIJIBF-UHFFFAOYSA-N
XLogP3.42
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine?
The IUPAC name of 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine (CID 175795190) is 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine?
The canonical SMILES for 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine is Nc1cccc2c1OC(Oc1cccc(C(F)(F)F)c1)O2.
What is the InChIKey of 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine?
The InChIKey is FQCVYTDIWIJIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-14(16,17)8-3-1-4-9(7-8)19-13-20-11-6-2-5-10(18)12(11)21-13/h1-7,13H,18H2.
What are the key properties of 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine?
2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine has a molecular weight of 297.23 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine is sourced from PubChem (CID 175795190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).