3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde

C17H21F3O2 — CID 146557286

IUPAC3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde
SMILESC=C(COc1cc(C=O)cc(C(F)(F)F)c1)CC(CC)CC
InChIInChI=1S/C17H21F3O2/c1-4-13(5-2)6-12(3)11-22-16-8-14(10-21)7-15(9-16)17(18,19)20/h7-10,13H,3-6,11H2,1-2H3
InChIKeyLLHCQJLRFCDDQE-UHFFFAOYSA-N
MW314.35 g/mol
LogP5.28
Rot. Bonds8

About 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde

3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde (PubChem CID 146557286) has the molecular formula C17H21F3O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde
PubChem CID146557286
Molecular FormulaC17H21F3O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde
SMILESC=C(COc1cc(C=O)cc(C(F)(F)F)c1)CC(CC)CC
InChIInChI=1S/C17H21F3O2/c1-4-13(5-2)6-12(3)11-22-16-8-14(10-21)7-15(9-16)17(18,19)20/h7-10,13H,3-6,11H2,1-2H3
InChIKeyLLHCQJLRFCDDQE-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-N-methylprop-2-en-1-amine
CID 103067280
3-(trifluoromethyl)-5-[1-[2-(trifluoromethyl)phenyl]propoxy]benzaldehyde
CID 122476017
3-[(2,6-dichlorophenyl)methoxy]-5-(trifluoromethyl)benzaldehyde
CID 122475914
3-(thiophen-3-ylmethoxy)-5-(trifluoromethyl)benzaldehyde
CID 122475730
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 122475998
2-[3,5-bis(trifluoromethyl)phenoxy]-N,N-dimethylacetamide
CID 78760649
4-[3-methoxy-5-(trifluoromethyl)phenyl]but-3-enal
CID 170482691
2-[3-(carboxymethoxy)-5-formylphenoxy]acetic acid
CID 57316447
3-(4-fluorobutoxy)-5-[5-(trifluoromethyl)-2-pyridinyl]benzaldehyde
CID 122475895
3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzaldehyde
CID 122475629
3-(3-bromoprop-1-enyl)-5-(trifluoromethyl)benzaldehyde
CID 169476273

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde (CID 146557286) is 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde is C=C(COc1cc(C=O)cc(C(F)(F)F)c1)CC(CC)CC.
What is the InChIKey of 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde?
The InChIKey is LLHCQJLRFCDDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O2/c1-4-13(5-2)6-12(3)11-22-16-8-14(10-21)7-15(9-16)17(18,19)20/h7-10,13H,3-6,11H2,1-2H3.
What are the key properties of 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde?
3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde has a molecular weight of 314.35 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-methylidenehexoxy)-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 146557286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).