(3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate

C10H9F3O4 — CID 87859188

IUPAC(3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate
SMILESCCCc1c(F)c(F)c(F)c(O)c1OC(=O)O
InChIInChI=1S/C10H9F3O4/c1-2-3-4-5(11)6(12)7(13)8(14)9(4)17-10(15)16/h14H,2-3H2,1H3,(H,15,16)
InChIKeyBOXLRRHECDTNSK-UHFFFAOYSA-N
MW250.17 g/mol
LogP2.82
Rot. Bonds3

About (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate

(3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate (PubChem CID 87859188) has the molecular formula C10H9F3O4 and a molecular weight of 250.17 g/mol. Its IUPAC name is (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate
PubChem CID87859188
Molecular FormulaC10H9F3O4
Molecular Weight250.17 g/mol
Exact Mass250.05
IUPAC Name(3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate
SMILESCCCc1c(F)c(F)c(F)c(O)c1OC(=O)O
InChIInChI=1S/C10H9F3O4/c1-2-3-4-5(11)6(12)7(13)8(14)9(4)17-10(15)16/h14H,2-3H2,1H3,(H,15,16)
InChIKeyBOXLRRHECDTNSK-UHFFFAOYSA-N
XLogP2.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate?
The IUPAC name of (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate (CID 87859188) is (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate?
The canonical SMILES for (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate is CCCc1c(F)c(F)c(F)c(O)c1OC(=O)O.
What is the InChIKey of (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate?
The InChIKey is BOXLRRHECDTNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4/c1-2-3-4-5(11)6(12)7(13)8(14)9(4)17-10(15)16/h14H,2-3H2,1H3,(H,15,16).
What are the key properties of (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate?
(3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate has a molecular weight of 250.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluoro-2-hydroxy-6-propylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).