1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene

C13H13F5O3 — CID 56837962

IUPAC1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene
SMILESCOCCOCOC(=C(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F5O3/c1-19-5-6-20-8-21-11(12(14)15)9-3-2-4-10(7-9)13(16,17)18/h2-4,7H,5-6,8H2,1H3
InChIKeyNMSUDJBTBCHPTI-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.91
Rot. Bonds7

About 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene

1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene (PubChem CID 56837962) has the molecular formula C13H13F5O3 and a molecular weight of 312.23 g/mol. Its IUPAC name is 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene
PubChem CID56837962
Molecular FormulaC13H13F5O3
Molecular Weight312.23 g/mol
Exact Mass312.08
IUPAC Name1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene
SMILESCOCCOCOC(=C(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F5O3/c1-19-5-6-20-8-21-11(12(14)15)9-3-2-4-10(7-9)13(16,17)18/h2-4,7H,5-6,8H2,1H3
InChIKeyNMSUDJBTBCHPTI-UHFFFAOYSA-N
XLogP3.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Benzaldehyde propylene glycol acetal
CID 595928
1-Benzyloxy-1-(2-methoxyethoxy)ethane
CID 22235151
2-Methyl-2-phenyl-1,3-dioxolane
CID 138006
4-Phenyl-1,3-dioxolane
CID 70634
1,3-Dioxolane, 4,5-dimethyl-2-phenyl-
CID 221639
1-(Dimethoxymethyl)-2-fluorobenzene
CID 11426732
3-Methylbenzaldehyde dimethyl acetal
CID 13951905
Benzyloxyacetaldehyde diethyl acetal
CID 4321487
2-Ethyl-2-phenyl-1,3-dioxolane
CID 232236
Methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate
CID 11961835
(4R)-4-(2,2-difluoro-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 12115894
Formic acid, 3,5-bis-(trifluoromethyl)phenylmethyl ester
CID 529792

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene (CID 56837962) is 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene is COCCOCOC(=C(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene?
The InChIKey is NMSUDJBTBCHPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O3/c1-19-5-6-20-8-21-11(12(14)15)9-3-2-4-10(7-9)13(16,17)18/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene?
1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene has a molecular weight of 312.23 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 56837962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).