1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol

C13H9Br2F3OS — CID 80535664

IUPAC1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC(Cc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H9Br2F3OS/c14-9-6-11(20-12(9)15)10(19)5-7-1-3-8(4-2-7)13(16,17)18/h1-4,6,10,19H,5H2
InChIKeyDRJXKFQBBFMPHE-UHFFFAOYSA-N
MW430.08 g/mol
LogP5.57
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol

1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 80535664) has the molecular formula C13H9Br2F3OS and a molecular weight of 430.08 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID80535664
Molecular FormulaC13H9Br2F3OS
Molecular Weight430.08 g/mol
Exact Mass427.87
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC(Cc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H9Br2F3OS/c14-9-6-11(20-12(9)15)10(19)5-7-1-3-8(4-2-7)13(16,17)18/h1-4,6,10,19H,5H2
InChIKeyDRJXKFQBBFMPHE-UHFFFAOYSA-N
XLogP5.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.08
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-5-methylthiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 102829532
1-(5-bromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 62116122
1-(4-bromo-5-chlorothiophen-2-yl)-2-(4-tert-butylphenyl)ethanol
CID 102830173
2-bromo-5-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylthiophene
CID 79996948
1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 80532396
1-(3-bromo-4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 81476241
1-(4-bromo-5-chlorothiophen-2-yl)-2-(4-bromophenyl)ethanol
CID 102830220
(4,5-dibromothiophen-2-yl)-[4-(2-methylpropyl)phenyl]methanol
CID 80537480
2,3-dibromo-5-[1-bromo-2-(4-bromophenyl)ethyl]thiophene
CID 80534268
(4,5-dibromothiophen-2-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanamine
CID 102758787
3-amino-1-(4,5-dibromothiophen-2-yl)propan-1-ol
CID 80538163
2,3-dibromo-5-[4-(trifluoromethyl)phenyl]thiophene
CID 53441536

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol (CID 80535664) is 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol is OC(Cc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is DRJXKFQBBFMPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2F3OS/c14-9-6-11(20-12(9)15)10(19)5-7-1-3-8(4-2-7)13(16,17)18/h1-4,6,10,19H,5H2.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol?
1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 430.08 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 80535664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).