1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone

C16H9F3OS — CID 114970720

IUPAC1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C16H9F3OS/c17-16(18,19)12-7-5-10(6-8-12)15(20)14-9-11-3-1-2-4-13(11)21-14/h1-9H
InChIKeyTZGWBHUKTFAEIV-UHFFFAOYSA-N
MW306.31 g/mol
LogP5.15
Rot. Bonds2

About 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone

1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 114970720) has the molecular formula C16H9F3OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone
PubChem CID114970720
Molecular FormulaC16H9F3OS
Molecular Weight306.31 g/mol
Exact Mass306.03
IUPAC Name1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)c1cc2ccccc2s1
InChIInChI=1S/C16H9F3OS/c17-16(18,19)12-7-5-10(6-8-12)15(20)14-9-11-3-1-2-4-13(11)21-14/h1-9H
InChIKeyTZGWBHUKTFAEIV-UHFFFAOYSA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.31
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone (CID 114970720) is 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is TZGWBHUKTFAEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3OS/c17-16(18,19)12-7-5-10(6-8-12)15(20)14-9-11-3-1-2-4-13(11)21-14/h1-9H.
What are the key properties of 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone?
1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 306.31 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 114970720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).