1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

C9H7ClF6OS — CID 103312475

IUPAC1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESOC(Cc1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7ClF6OS/c10-6-2-1-4(18-6)3-5(17)7(8(11,12)13)9(14,15)16/h1-2,5,7,17H,3H2
InChIKeyYRTIVJXQFBWMAS-UHFFFAOYSA-N
MW312.66 g/mol
LogP4.05
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol

1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (PubChem CID 103312475) has the molecular formula C9H7ClF6OS and a molecular weight of 312.66 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
PubChem CID103312475
Molecular FormulaC9H7ClF6OS
Molecular Weight312.66 g/mol
Exact Mass311.98
IUPAC Name1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol
SMILESOC(Cc1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H7ClF6OS/c10-6-2-1-4(18-6)3-5(17)7(8(11,12)13)9(14,15)16/h1-2,5,7,17H,3H2
InChIKeyYRTIVJXQFBWMAS-UHFFFAOYSA-N
XLogP4.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.66
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol (CID 103312475) is 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is OC(Cc1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
The InChIKey is YRTIVJXQFBWMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF6OS/c10-6-2-1-4(18-6)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-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol?
1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol has a molecular weight of 312.66 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 103312475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).