[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate

C16H16F6O2S — CID 87943610

IUPAC[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
SMILESCCCCCC1=Cc2ccccc2S1(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F6O2S/c1-2-3-4-8-12-10-11-7-5-6-9-13(11)25(12,16(20,21)22)24-14(23)15(17,18)19/h5-7,9-10H,2-4,8H2,1H3
InChIKeyUKBIGHBBYYOMJM-UHFFFAOYSA-N
MW386.36 g/mol
LogP6.33
Rot. Bonds5

About [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate

[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87943610) has the molecular formula C16H16F6O2S and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
PubChem CID87943610
Molecular FormulaC16H16F6O2S
Molecular Weight386.36 g/mol
Exact Mass386.08
IUPAC Name[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
SMILESCCCCCC1=Cc2ccccc2S1(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H16F6O2S/c1-2-3-4-8-12-10-11-7-5-6-9-13(11)25(12,16(20,21)22)24-14(23)15(17,18)19/h5-7,9-10H,2-4,8H2,1H3
InChIKeyUKBIGHBBYYOMJM-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943581
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
CID 87944227
1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581755
1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581948
1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581759
[2-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943750
[5-fluoro-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943449
carbonic acid;pentylbenzene
CID 157127683
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
[5-propan-2-yl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943798
2-fluoroacetic acid;nonylbenzene
CID 162096715

Frequently Asked Questions

What is the IUPAC name of [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate (CID 87943610) is [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate is CCCCCC1=Cc2ccccc2S1(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is UKBIGHBBYYOMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6O2S/c1-2-3-4-8-12-10-11-7-5-6-9-13(11)25(12,16(20,21)22)24-14(23)15(17,18)19/h5-7,9-10H,2-4,8H2,1H3.
What are the key properties of [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate?
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 386.36 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87943610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).