2-[4-(trifluoromethoxy)phenyl]ethanethial

C9H7F3OS — CID 144868066

IUPAC2-[4-(trifluoromethoxy)phenyl]ethanethial
SMILESFC(F)(F)Oc1ccc(CC=S)cc1
InChIInChI=1S/C9H7F3OS/c10-9(11,12)13-8-3-1-7(2-4-8)5-6-14/h1-4,6H,5H2
InChIKeyYHTSUSVGVPCCJO-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.13
Rot. Bonds3

About 2-[4-(trifluoromethoxy)phenyl]ethanethial

2-[4-(trifluoromethoxy)phenyl]ethanethial (PubChem CID 144868066) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]ethanethial.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]ethanethial
PubChem CID144868066
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name2-[4-(trifluoromethoxy)phenyl]ethanethial
SMILESFC(F)(F)Oc1ccc(CC=S)cc1
InChIInChI=1S/C9H7F3OS/c10-9(11,12)13-8-3-1-7(2-4-8)5-6-14/h1-4,6H,5H2
InChIKeyYHTSUSVGVPCCJO-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

triphenyl-[2-[4-(trifluoromethoxy)phenyl]ethylidene]-λ5-phosphane
CID 174781016
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
fluoro-[[4-(trifluoromethoxy)phenyl]methyl]azanide
CID 154106189
2-[[4-(trifluoromethoxy)phenyl]methylideneamino]ethanethial
CID 90907330
CID 59280589
CID 59280589
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
2-[[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 67458560
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
N-ethoxy-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 60727411
3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 43445791
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]ethanethial?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]ethanethial (CID 144868066) is 2-[4-(trifluoromethoxy)phenyl]ethanethial.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]ethanethial?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]ethanethial is FC(F)(F)Oc1ccc(CC=S)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]ethanethial?
The InChIKey is YHTSUSVGVPCCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c10-9(11,12)13-8-3-1-7(2-4-8)5-6-14/h1-4,6H,5H2.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]ethanethial?
2-[4-(trifluoromethoxy)phenyl]ethanethial has a molecular weight of 220.22 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]ethanethial is sourced from PubChem (CID 144868066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).