(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate

C12H7F9O3 — CID 143972026

IUPAC(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate
SMILESCOCC(F)(F)C(F)(F)COC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H7F9O3/c1-23-2-11(18,19)12(20,21)3-24-10(22)4-5(13)7(15)9(17)8(16)6(4)14/h2-3H2,1H3
InChIKeyGSQJJZYZYCDQPU-UHFFFAOYSA-N
MW370.17 g/mol
LogP3.46
Rot. Bonds6

About (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate

(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate (PubChem CID 143972026) has the molecular formula C12H7F9O3 and a molecular weight of 370.17 g/mol. Its IUPAC name is (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate
PubChem CID143972026
Molecular FormulaC12H7F9O3
Molecular Weight370.17 g/mol
Exact Mass370.03
IUPAC Name(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate
SMILESCOCC(F)(F)C(F)(F)COC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H7F9O3/c1-23-2-11(18,19)12(20,21)3-24-10(22)4-5(13)7(15)9(17)8(16)6(4)14/h2-3H2,1H3
InChIKeyGSQJJZYZYCDQPU-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
CID 170651353
4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 58361971
[2,2-dimethyl-3-(2,3,4,5-tetrafluoro-6-iodobenzoyl)oxypropyl] 2,3,4,5-tetrafluoro-6-iodobenzoate
CID 101495540
prop-2-enyl 2,3,4,5,6-pentafluorobenzoate
CID 606766
CID 159924835
CID 159924835
bis(prop-2-enyl) 2,4,5,6-tetrafluorobenzene-1,3-dicarboxylate
CID 71338498
2,2,3,3-tetrafluoro-1-methoxypentane
CID 168826300
but-3-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 87443592
2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate
CID 90172340
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
1,1,1,2,2-pentafluoro-3-methoxypropane
CID 2776015

Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate (CID 143972026) is (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate is COCC(F)(F)C(F)(F)COC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is GSQJJZYZYCDQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F9O3/c1-23-2-11(18,19)12(20,21)3-24-10(22)4-5(13)7(15)9(17)8(16)6(4)14/h2-3H2,1H3.
What are the key properties of (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate?
(2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 370.17 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3-tetrafluoro-4-methoxybutyl) 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 143972026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).