2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane

C16H19F3O3 — CID 59790951

IUPAC2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
SMILESFc1cc(C2CCC(OCOCC3CO3)CC2)cc(F)c1F
InChIInChI=1S/C16H19F3O3/c17-14-5-11(6-15(18)16(14)19)10-1-3-12(4-2-10)22-9-20-7-13-8-21-13/h5-6,10,12-13H,1-4,7-9H2
InChIKeyQNAIYYKUGTZSEI-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.52
Rot. Bonds6

About 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane

2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane (PubChem CID 59790951) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
PubChem CID59790951
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
SMILESFc1cc(C2CCC(OCOCC3CO3)CC2)cc(F)c1F
InChIInChI=1S/C16H19F3O3/c17-14-5-11(6-15(18)16(14)19)10-1-3-12(4-2-10)22-9-20-7-13-8-21-13/h5-6,10,12-13H,1-4,7-9H2
InChIKeyQNAIYYKUGTZSEI-UHFFFAOYSA-N
XLogP3.52
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790578
2-[[4-(4-chlorophenyl)cyclohexyl]oxymethoxymethyl]oxirane
CID 59791027
2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59791128
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
2-[[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790931
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate
CID 58309152
(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790594
3-(oxiran-2-ylmethoxymethoxy)-6-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]pyridazine
CID 59790971
(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790802
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane?
The IUPAC name of 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane (CID 59790951) is 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane?
The canonical SMILES for 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane is Fc1cc(C2CCC(OCOCC3CO3)CC2)cc(F)c1F.
What is the InChIKey of 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane?
The InChIKey is QNAIYYKUGTZSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3/c17-14-5-11(6-15(18)16(14)19)10-1-3-12(4-2-10)22-9-20-7-13-8-21-13/h5-6,10,12-13H,1-4,7-9H2.
What are the key properties of 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane?
2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane has a molecular weight of 316.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethoxymethyl]oxirane is sourced from PubChem (CID 59790951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).