3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene

C13H16ClF3S — CID 113434009

IUPAC3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene
SMILESFC(F)(F)C1CCCCC1C(Cl)Cc1ccsc1
InChIInChI=1S/C13H16ClF3S/c14-12(7-9-5-6-18-8-9)10-3-1-2-4-11(10)13(15,16)17/h5-6,8,10-12H,1-4,7H2
InChIKeyAHFNZGIGPUNYHO-UHFFFAOYSA-N
MW296.79 g/mol
LogP5.27
Rot. Bonds3

About 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene

3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene (PubChem CID 113434009) has the molecular formula C13H16ClF3S and a molecular weight of 296.79 g/mol. Its IUPAC name is 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene.

Molecular Properties

Compound Name3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene
PubChem CID113434009
Molecular FormulaC13H16ClF3S
Molecular Weight296.79 g/mol
Exact Mass296.06
IUPAC Name3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene
SMILESFC(F)(F)C1CCCCC1C(Cl)Cc1ccsc1
InChIInChI=1S/C13H16ClF3S/c14-12(7-9-5-6-18-8-9)10-3-1-2-4-11(10)13(15,16)17/h5-6,8,10-12H,1-4,7H2
InChIKeyAHFNZGIGPUNYHO-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.79
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]pyridine
CID 104622946
2-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]pyridine
CID 104622945
3-(2-bromo-4-cyclohexylbutyl)thiophene
CID 63543076
3-cyclopropyl-1-thiophen-3-ylbutan-2-amine
CID 83155210
(2R)-1,1,1-trifluoro-3-thiophen-3-ylpropan-2-amine
CID 94413392
1-(2-ethylcyclohexyl)-2-thiophen-3-ylethanamine
CID 105151200
4-cyclohexyl-N-methyl-1-thiophen-3-ylbutan-2-amine
CID 61077655
2-cyclopentyl-N-methyl-3-thiophen-3-ylpropan-1-amine
CID 112569789
2-cyclopentyl-N-(thiophen-3-ylmethyl)ethanamine
CID 60732816
[2-bromo-2-[2-(trifluoromethyl)cyclohexyl]ethyl]benzene
CID 104622691
4,4,4-trifluoro-1-thiophen-3-ylbutan-2-ol
CID 62607844
N-ethyl-1-(2-ethylcyclohexyl)-2-thiophen-3-ylethanamine
CID 105151151

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene?
The IUPAC name of 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene (CID 113434009) is 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene.
What is the SMILES notation for 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene?
The canonical SMILES for 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene is FC(F)(F)C1CCCCC1C(Cl)Cc1ccsc1.
What is the InChIKey of 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene?
The InChIKey is AHFNZGIGPUNYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3S/c14-12(7-9-5-6-18-8-9)10-3-1-2-4-11(10)13(15,16)17/h5-6,8,10-12H,1-4,7H2.
What are the key properties of 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene?
3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene has a molecular weight of 296.79 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]thiophene is sourced from PubChem (CID 113434009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).