3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid

C13H14F5NO3 — CID 175699698

IUPAC3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid
SMILESNc1cc(F)c(C2CCOCC2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13F2NO.C2HF3O2/c12-9-5-8(14)6-10(13)11(9)7-1-3-15-4-2-7;3-2(4,5)1(6)7/h5-7H,1-4,14H2;(H,6,7)
InChIKeySPKBTUBKDUIBIG-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.07
Rot. Bonds1

About 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid

3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 175699698) has the molecular formula C13H14F5NO3 and a molecular weight of 327.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID175699698
Molecular FormulaC13H14F5NO3
Molecular Weight327.25 g/mol
Exact Mass327.09
IUPAC Name3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid
SMILESNc1cc(F)c(C2CCOCC2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H13F2NO.C2HF3O2/c12-9-5-8(14)6-10(13)11(9)7-1-3-15-4-2-7;3-2(4,5)1(6)7/h5-7H,1-4,14H2;(H,6,7)
InChIKeySPKBTUBKDUIBIG-UHFFFAOYSA-N
XLogP3.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid (CID 175699698) is 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid is Nc1cc(F)c(C2CCOCC2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is SPKBTUBKDUIBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO.C2HF3O2/c12-9-5-8(14)6-10(13)11(9)7-1-3-15-4-2-7;3-2(4,5)1(6)7/h5-7H,1-4,14H2;(H,6,7).
What are the key properties of 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid?
3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 327.25 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(oxan-4-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175699698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).