(1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C11H8F4O3 — CID 57068240

IUPAC(1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)[C@H]1CCc2c(F)c(F)c(F)c(F)c2[C@H]1O
InChIInChI=1S/C11H8F4O3/c12-6-3-1-2-4(11(17)18)10(16)5(3)7(13)9(15)8(6)14/h4,10,16H,1-2H2,(H,17,18)/t4-,10-/m0/s1
InChIKeyUTFUHVLSMWXITA-MFXDVPHUSA-N
MW264.17 g/mol
LogP1.92
Rot. Bonds1

About (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

(1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 57068240) has the molecular formula C11H8F4O3 and a molecular weight of 264.17 g/mol. Its IUPAC name is (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID57068240
Molecular FormulaC11H8F4O3
Molecular Weight264.17 g/mol
Exact Mass264.04
IUPAC Name(1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)[C@H]1CCc2c(F)c(F)c(F)c(F)c2[C@H]1O
InChIInChI=1S/C11H8F4O3/c12-6-3-1-2-4(11(17)18)10(16)5(3)7(13)9(15)8(6)14/h4,10,16H,1-2H2,(H,17,18)/t4-,10-/m0/s1
InChIKeyUTFUHVLSMWXITA-MFXDVPHUSA-N
XLogP1.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 57068240) is (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is O=C(O)[C@H]1CCc2c(F)c(F)c(F)c(F)c2[C@H]1O.
What is the InChIKey of (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is UTFUHVLSMWXITA-MFXDVPHUSA-N. The full InChI is InChI=1S/C11H8F4O3/c12-6-3-1-2-4(11(17)18)10(16)5(3)7(13)9(15)8(6)14/h4,10,16H,1-2H2,(H,17,18)/t4-,10-/m0/s1.
What are the key properties of (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
(1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 264.17 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-5,6,7,8-tetrafluoro-1-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 57068240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).