3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline

C12H15F4NO2 — CID 80748935

IUPAC3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline
SMILESCC(C)Oc1cc(N)cc(OCC(F)(F)C(F)F)c1
InChIInChI=1S/C12H15F4NO2/c1-7(2)19-10-4-8(17)3-9(5-10)18-6-12(15,16)11(13)14/h3-5,7,11H,6,17H2,1-2H3
InChIKeyMQGPDMXDMVONNY-UHFFFAOYSA-N
MW281.25 g/mol
LogP3.34
Rot. Bonds6

About 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline

3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline (PubChem CID 80748935) has the molecular formula C12H15F4NO2 and a molecular weight of 281.25 g/mol. Its IUPAC name is 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline.

Molecular Properties

Compound Name3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline
PubChem CID80748935
Molecular FormulaC12H15F4NO2
Molecular Weight281.25 g/mol
Exact Mass281.10
IUPAC Name3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline
SMILESCC(C)Oc1cc(N)cc(OCC(F)(F)C(F)F)c1
InChIInChI=1S/C12H15F4NO2/c1-7(2)19-10-4-8(17)3-9(5-10)18-6-12(15,16)11(13)14/h3-5,7,11H,6,17H2,1-2H3
InChIKeyMQGPDMXDMVONNY-UHFFFAOYSA-N
XLogP3.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline?
The IUPAC name of 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline (CID 80748935) is 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline.
What is the SMILES notation for 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline?
The canonical SMILES for 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline is CC(C)Oc1cc(N)cc(OCC(F)(F)C(F)F)c1.
What is the InChIKey of 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline?
The InChIKey is MQGPDMXDMVONNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO2/c1-7(2)19-10-4-8(17)3-9(5-10)18-6-12(15,16)11(13)14/h3-5,7,11H,6,17H2,1-2H3.
What are the key properties of 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline?
3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline has a molecular weight of 281.25 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-5-(2,2,3,3-tetrafluoropropoxy)aniline is sourced from PubChem (CID 80748935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).