(3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate

C14H17F3O4 — CID 87859339

IUPAC(3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate
SMILESCCCCCCCc1c(F)c(F)c(F)c(O)c1OC(=O)O
InChIInChI=1S/C14H17F3O4/c1-2-3-4-5-6-7-8-9(15)10(16)11(17)12(18)13(8)21-14(19)20/h18H,2-7H2,1H3,(H,19,20)
InChIKeyOZJAQJPOFACWKT-UHFFFAOYSA-N
MW306.28 g/mol
LogP4.38
Rot. Bonds7

About (3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate

(3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate (PubChem CID 87859339) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is (3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate
PubChem CID87859339
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name(3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate
SMILESCCCCCCCc1c(F)c(F)c(F)c(O)c1OC(=O)O
InChIInChI=1S/C14H17F3O4/c1-2-3-4-5-6-7-8-9(15)10(16)11(17)12(18)13(8)21-14(19)20/h18H,2-7H2,1H3,(H,19,20)
InChIKeyOZJAQJPOFACWKT-UHFFFAOYSA-N
XLogP4.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptyl-6-hydroxyphenyl) hydrogen carbonate?
The IUPAC name of (3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate (CID 87859339) is (3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate.
What is the SMILES notation for (3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate?
The canonical SMILES for (3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate is CCCCCCCc1c(F)c(F)c(F)c(O)c1OC(=O)O.
What is the InChIKey of (3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate?
The InChIKey is OZJAQJPOFACWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-2-3-4-5-6-7-8-9(15)10(16)11(17)12(18)13(8)21-14(19)20/h18H,2-7H2,1H3,(H,19,20).
What are the key properties of (3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate?
(3,4,5-trifluoro-2-heptyl-6-hydroxyphenyl) hydrogen carbonate has a molecular weight of 306.28 g/mol, XLogP of 4.38, 7 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-heptyl-6-hydroxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87859339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).