1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one

C15H12ClF3OS — CID 43331750

IUPAC1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C15H12ClF3OS/c1-8(2)14(20)13-6-5-12(21-13)10-4-3-9(16)7-11(10)15(17,18)19/h3-8H,1-2H3
InChIKeyFSMMBWCKFHFWJF-UHFFFAOYSA-N
MW332.77 g/mol
LogP5.93
Rot. Bonds3

About 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one

1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one (PubChem CID 43331750) has the molecular formula C15H12ClF3OS and a molecular weight of 332.77 g/mol. Its IUPAC name is 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one
PubChem CID43331750
Molecular FormulaC15H12ClF3OS
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C15H12ClF3OS/c1-8(2)14(20)13-6-5-12(21-13)10-4-3-9(16)7-11(10)15(17,18)19/h3-8H,1-2H3
InChIKeyFSMMBWCKFHFWJF-UHFFFAOYSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.77
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(2-fluorophenyl)thiophen-2-yl]-2-methylpropan-1-one
CID 43154054
2-methyl-1-[5-(2-propan-2-ylphenyl)thiophen-2-yl]propan-1-one
CID 43331703
4-chloro-2-(2-methylpropyl)-1-(trifluoromethyl)benzene
CID 118359594
1-[5-(2,5-dichlorophenyl)thiophen-2-yl]ethanone
CID 43363436
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxypropan-1-one
CID 134400354
1-[5-(5-chloro-2-fluorophenyl)thiophen-2-yl]propan-1-one
CID 43438621
4-chloro-2-ethyl-1-(trifluoromethyl)benzene;ethane
CID 144850606
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 43671816
3-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111366
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
1-[4-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 168665303
[5-chloro-2-(trifluoromethyl)phenyl]methanol
CID 2778112

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one (CID 43331750) is 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc(-c2ccc(Cl)cc2C(F)(F)F)s1.
What is the InChIKey of 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is FSMMBWCKFHFWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3OS/c1-8(2)14(20)13-6-5-12(21-13)10-4-3-9(16)7-11(10)15(17,18)19/h3-8H,1-2H3.
What are the key properties of 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one?
1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 332.77 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 43331750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).