2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol

C13H11F10NO — CID 23089496

IUPAC2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol
SMILESCC(c1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)C(N)(O)C(F)(F)F
InChIInChI=1S/C13H11F10NO/c1-6(10(24,25)12(18,19)20)7-3-2-4-8(5-7)9(14,15)11(16,17)13(21,22)23/h2-6,25H,24H2,1H3
InChIKeyOPBQVDZIWMCUTO-UHFFFAOYSA-N
MW387.22 g/mol
LogP4.29
Rot. Bonds4

About 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol

2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol (PubChem CID 23089496) has the molecular formula C13H11F10NO and a molecular weight of 387.22 g/mol. Its IUPAC name is 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol
PubChem CID23089496
Molecular FormulaC13H11F10NO
Molecular Weight387.22 g/mol
Exact Mass387.07
IUPAC Name2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol
SMILESCC(c1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)C(N)(O)C(F)(F)F
InChIInChI=1S/C13H11F10NO/c1-6(10(24,25)12(18,19)20)7-3-2-4-8(5-7)9(14,15)11(16,17)13(21,22)23/h2-6,25H,24H2,1H3
InChIKeyOPBQVDZIWMCUTO-UHFFFAOYSA-N
XLogP4.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol?
The IUPAC name of 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol (CID 23089496) is 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol.
What is the SMILES notation for 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol?
The canonical SMILES for 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol is CC(c1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)C(N)(O)C(F)(F)F.
What is the InChIKey of 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol?
The InChIKey is OPBQVDZIWMCUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F10NO/c1-6(10(24,25)12(18,19)20)7-3-2-4-8(5-7)9(14,15)11(16,17)13(21,22)23/h2-6,25H,24H2,1H3.
What are the key properties of 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol?
2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol has a molecular weight of 387.22 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1,1-trifluoro-3-[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]butan-2-ol is sourced from PubChem (CID 23089496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).