(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate

C15H14Cl4F4O2 — CID 19786048

IUPAC(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate
SMILESCC(C)(CC(=O)OCc1c(F)c(F)cc(F)c1F)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C15H14Cl4F4O2/c1-14(2,10(16)4-15(17,18)19)5-11(24)25-6-7-12(22)8(20)3-9(21)13(7)23/h3,10H,4-6H2,1-2H3
InChIKeyWSJNHQKLBYYLMM-UHFFFAOYSA-N
MW444.08 g/mol
LogP6.07
Rot. Bonds6

About (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate

(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate (PubChem CID 19786048) has the molecular formula C15H14Cl4F4O2 and a molecular weight of 444.08 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate
PubChem CID19786048
Molecular FormulaC15H14Cl4F4O2
Molecular Weight444.08 g/mol
Exact Mass441.97
IUPAC Name(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate
SMILESCC(C)(CC(=O)OCc1c(F)c(F)cc(F)c1F)C(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C15H14Cl4F4O2/c1-14(2,10(16)4-15(17,18)19)5-11(24)25-6-7-12(22)8(20)3-9(21)13(7)23/h3,10H,4-6H2,1-2H3
InChIKeyWSJNHQKLBYYLMM-UHFFFAOYSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.08
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3,5,6-tetrafluorophenyl)methyl (3R)-5,5-dichloro-3-propan-2-ylpent-4-enoate
CID 89033301
ethyl 4,6,6-trichloro-7,7,8,8,8-pentafluoro-3,3-dimethyloctanoate
CID 13020518
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl 6-cyano-3,3,4-trimethyl-6-sulfanylhex-5-enoate
CID 89307538
carbamothioic S-acid;1,1,1,3-tetrachloro-4,4-dimethylhexane
CID 88763879
ethane;propane;(2,3,5,6-tetrafluorophenyl) 3-hydroxy-2,2-dimethylpropanoate
CID 145374970
bis[(2,3,4,5,6-pentafluorophenyl)methyl] butanedioate
CID 13186666
cis-(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-[(Z)-2-chloroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 90376918
(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate
CID 89049755
(2-fluorophenyl)methyl 3,3-dimethylbutanoate
CID 78760332
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
CID 117420467
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
2-amino-4-ethyl-2-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 151160778

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate (CID 19786048) is (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate is CC(C)(CC(=O)OCc1c(F)c(F)cc(F)c1F)C(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate?
The InChIKey is WSJNHQKLBYYLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl4F4O2/c1-14(2,10(16)4-15(17,18)19)5-11(24)25-6-7-12(22)8(20)3-9(21)13(7)23/h3,10H,4-6H2,1-2H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate?
(2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate has a molecular weight of 444.08 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl)methyl 4,6,6,6-tetrachloro-3,3-dimethylhexanoate is sourced from PubChem (CID 19786048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).