(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate

C14H5Cl2F5O2 — CID 91743056

IUPAC(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H5Cl2F5O2/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
InChIKeyNAAOEJFYVCSMRU-UHFFFAOYSA-N
MW371.09 g/mol
LogP5.05
Rot. Bonds3

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

(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 91743056) has the molecular formula C14H5Cl2F5O2 and a molecular weight of 371.09 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID91743056
Molecular FormulaC14H5Cl2F5O2
Molecular Weight371.09 g/mol
Exact Mass369.96
IUPAC Name(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCc1c(Cl)cccc1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H5Cl2F5O2/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
InChIKeyNAAOEJFYVCSMRU-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.09
LogP ≤ 55.05
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-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427
(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-[(2,6-dichlorophenyl)methoxycarbonyl]benzoic acid
CID 4126924
(2,6-dichlorophenyl)methyl 4-iodobenzoate
CID 2409698
(2,6-dichlorophenyl)methyl thiophene-2-carboxylate
CID 925952
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965
(2,6-dichlorophenyl)methyl quinoxaline-6-carboxylate
CID 7677110
(2-chloro-6-fluorophenyl)methyl naphthalene-1-carboxylate
CID 954125
2-O-[(2-chloro-6-fluorophenyl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504991
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
(2,6-dichlorophenyl)methyl butanoate
CID 18398420

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate (CID 91743056) is (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate is O=C(OCc1c(Cl)cccc1Cl)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is NAAOEJFYVCSMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl2F5O2/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 (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate?
(2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 371.09 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 91743056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).