1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

C9H7BrF6OS — CID 103312488

IUPAC1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESOC(Cc1sccc1Br)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7BrF6OS/c10-4-1-2-18-6(4)3-5(17)7(8(11,12)13)9(14,15)16/h1-2,5,7,17H,3H2
InChIKeySXONVCDEHDGCON-UHFFFAOYSA-N
MW357.11 g/mol
LogP4.15
Rot. Bonds3

About 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (PubChem CID 103312488) has the molecular formula C9H7BrF6OS and a molecular weight of 357.11 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
PubChem CID103312488
Molecular FormulaC9H7BrF6OS
Molecular Weight357.11 g/mol
Exact Mass355.93
IUPAC Name1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESOC(Cc1sccc1Br)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7BrF6OS/c10-4-1-2-18-6(4)3-5(17)7(8(11,12)13)9(14,15)16/h1-2,5,7,17H,3H2
InChIKeySXONVCDEHDGCON-UHFFFAOYSA-N
XLogP4.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.11
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 105091001
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1-(3-bromothiophen-2-yl)-3-methoxy-3-methylbutan-2-ol
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2-[(3-bromothiophen-2-yl)methyl]-2-fluoro-3-methylbutan-1-amine
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CID 105090894
2-(3-bromothiophen-2-yl)-1-thiophen-3-ylethanol
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3-(3-bromothiophen-2-yl)-N-tert-butyl-2-methylpropan-1-amine
CID 62528495
2-(3-bromothiophen-2-yl)-1-[3-(trifluoromethoxy)phenyl]ethanol
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1-(3-bromothiophen-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (CID 103312488) is 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is OC(Cc1sccc1Br)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The InChIKey is SXONVCDEHDGCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF6OS/c10-4-1-2-18-6(4)3-5(17)7(8(11,12)13)9(14,15)16/h1-2,5,7,17H,3H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol has a molecular weight of 357.11 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 103312488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).