(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate

C14H5ClF6O2 — CID 91742427

IUPAC(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H5ClF6O2/c15-6-2-1-3-7(16)5(6)4-23-14(22)8-9(17)11(19)13(21)12(20)10(8)18/h1-3H,4H2
InChIKeyCGTZWEFNBAFBIC-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.53
Rot. Bonds3

About (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate

(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 91742427) has the molecular formula C14H5ClF6O2 and a molecular weight of 354.63 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID91742427
Molecular FormulaC14H5ClF6O2
Molecular Weight354.63 g/mol
Exact Mass353.99
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H5ClF6O2/c15-6-2-1-3-7(16)5(6)4-23-14(22)8-9(17)11(19)13(21)12(20)10(8)18/h1-3H,4H2
InChIKeyCGTZWEFNBAFBIC-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
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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Related Compounds

(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91743056
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
(2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693449
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
(2-chloro-6-fluorophenyl)methyl naphthalene-1-carboxylate
CID 954125
(2-chloro-6-fluorophenyl)methyl 2-aminopropanoate
CID 82115903
(2-chloro-6-fluorophenyl)methyl 2-benzoylbenzoate
CID 1294400
(2-chloro-6-fluorophenyl)methyl pyrazine-2-carboxylate
CID 977894
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665527
(2-chloro-6-fluorophenyl)methyl cyclohexanecarboxylate
CID 2436177
2-[(2-chloro-6-fluorophenyl)methoxy]acetic acid
CID 82158643
(2-chloro-6-fluorophenyl)methyl 5-nitrofuran-2-carboxylate
CID 2418183

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate (CID 91742427) is (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate is O=C(OCc1c(F)cccc1Cl)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is CGTZWEFNBAFBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClF6O2/c15-6-2-1-3-7(16)5(6)4-23-14(22)8-9(17)11(19)13(21)12(20)10(8)18/h1-3H,4H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 354.63 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 91742427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).