2-[4-(trifluoromethyl)thiophen-2-yl]butanoate

C9H8F3O2S- — CID 151925243

IUPAC2-[4-(trifluoromethyl)thiophen-2-yl]butanoate
SMILESCCC(C(=O)[O-])c1cc(C(F)(F)F)cs1
InChIInChI=1S/C9H9F3O2S/c1-2-6(8(13)14)7-3-5(4-15-7)9(10,11)12/h3-4,6H,2H2,1H3,(H,13,14)/p-1
InChIKeySXPPOFTWSSTPIU-UHFFFAOYSA-M
MW237.22 g/mol
LogP2.01
Rot. Bonds3

About 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate

2-[4-(trifluoromethyl)thiophen-2-yl]butanoate (PubChem CID 151925243) has the molecular formula C9H8F3O2S- and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)thiophen-2-yl]butanoate
PubChem CID151925243
Molecular FormulaC9H8F3O2S-
Molecular Weight237.22 g/mol
Exact Mass237.02
IUPAC Name2-[4-(trifluoromethyl)thiophen-2-yl]butanoate
SMILESCCC(C(=O)[O-])c1cc(C(F)(F)F)cs1
InChIInChI=1S/C9H9F3O2S/c1-2-6(8(13)14)7-3-5(4-15-7)9(10,11)12/h3-4,6H,2H2,1H3,(H,13,14)/p-1
InChIKeySXPPOFTWSSTPIU-UHFFFAOYSA-M
XLogP2.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
2-[3,5-bis(trifluoromethyl)phenyl]butanoyl chloride
CID 23225989
propyl 4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434668
2,4-bis(trifluoromethyl)thiophene
CID 13040463
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
CID 154413095
N,N-dimethyl-4-[[1-[4-(trifluoromethyl)thiophen-2-yl]ethylamino]methyl]-1,3-thiazol-2-amine
CID 166283647
2-fluoro-4-(trifluoromethyl)thiophene
CID 129317810
propan-2-yl 2-[4-(trifluoromethyl)phenyl]butanoate
CID 162537342
4-(trifluoromethyl)thiophen-2-amine;hydrochloride
CID 22293888
N-(2-amino-2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119628819
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate?
The IUPAC name of 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate (CID 151925243) is 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate.
What is the SMILES notation for 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate?
The canonical SMILES for 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate is CCC(C(=O)[O-])c1cc(C(F)(F)F)cs1.
What is the InChIKey of 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate?
The InChIKey is SXPPOFTWSSTPIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O2S/c1-2-6(8(13)14)7-3-5(4-15-7)9(10,11)12/h3-4,6H,2H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate?
2-[4-(trifluoromethyl)thiophen-2-yl]butanoate has a molecular weight of 237.22 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)thiophen-2-yl]butanoate is sourced from PubChem (CID 151925243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).