(4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol

C14H12BrF3OS — CID 45140400

IUPAC(4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol
SMILESCc1sc(C)c(C(O)c2ccc(C(F)(F)F)cc2)c1Br
InChIInChI=1S/C14H12BrF3OS/c1-7-11(12(15)8(2)20-7)13(19)9-3-5-10(6-4-9)14(16,17)18/h3-6,13,19H,1-2H3
InChIKeyDVKGGEXFKYWSOO-UHFFFAOYSA-N
MW365.21 g/mol
LogP5.23
Rot. Bonds2

About (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol

(4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 45140400) has the molecular formula C14H12BrF3OS and a molecular weight of 365.21 g/mol. Its IUPAC name is (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol
PubChem CID45140400
Molecular FormulaC14H12BrF3OS
Molecular Weight365.21 g/mol
Exact Mass363.97
IUPAC Name(4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol
SMILESCc1sc(C)c(C(O)c2ccc(C(F)(F)F)cc2)c1Br
InChIInChI=1S/C14H12BrF3OS/c1-7-11(12(15)8(2)20-7)13(19)9-3-5-10(6-4-9)14(16,17)18/h3-6,13,19H,1-2H3
InChIKeyDVKGGEXFKYWSOO-UHFFFAOYSA-N
XLogP5.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.21
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol (CID 45140400) is (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol is Cc1sc(C)c(C(O)c2ccc(C(F)(F)F)cc2)c1Br.
What is the InChIKey of (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is DVKGGEXFKYWSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3OS/c1-7-11(12(15)8(2)20-7)13(19)9-3-5-10(6-4-9)14(16,17)18/h3-6,13,19H,1-2H3.
What are the key properties of (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol?
(4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 365.21 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethylthiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 45140400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).