1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline

C15H13F6NO — CID 175083375

IUPAC1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline
SMILESFCC(F)(F)C(F)(F)F.Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H11NO.C3H2F6/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;4-1-2(5,6)3(7,8)9/h1-9H,13H2;1H2
InChIKeyOJSFOZWWMWGDBP-UHFFFAOYSA-N
MW337.26 g/mol
LogP5.21
Rot. Bonds3

About 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline

1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline (PubChem CID 175083375) has the molecular formula C15H13F6NO and a molecular weight of 337.26 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline.

Molecular Properties

Compound Name1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline
PubChem CID175083375
Molecular FormulaC15H13F6NO
Molecular Weight337.26 g/mol
Exact Mass337.09
IUPAC Name1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline
SMILESFCC(F)(F)C(F)(F)F.Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H11NO.C3H2F6/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;4-1-2(5,6)3(7,8)9/h1-9H,13H2;1H2
InChIKeyOJSFOZWWMWGDBP-UHFFFAOYSA-N
XLogP5.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.26
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline?
The IUPAC name of 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline (CID 175083375) is 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline.
What is the SMILES notation for 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline?
The canonical SMILES for 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline is FCC(F)(F)C(F)(F)F.Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline?
The InChIKey is OJSFOZWWMWGDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.C3H2F6/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11;4-1-2(5,6)3(7,8)9/h1-9H,13H2;1H2.
What are the key properties of 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline?
1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline has a molecular weight of 337.26 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3-hexafluoropropane;4-phenoxyaniline is sourced from PubChem (CID 175083375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).