3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol

C16H17F3OS — CID 122379921

IUPAC3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(C)CC(O)(c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C16H17F3OS/c1-11(2)10-15(20,14-4-3-9-21-14)12-5-7-13(8-6-12)16(17,18)19/h3-9,11,20H,10H2,1-2H3
InChIKeyFKLZDJVKFVUZKZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP5.05
Rot. Bonds4

About 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol

3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 122379921) has the molecular formula C16H17F3OS and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID122379921
Molecular FormulaC16H17F3OS
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC(C)CC(O)(c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C16H17F3OS/c1-11(2)10-15(20,14-4-3-9-21-14)12-5-7-13(8-6-12)16(17,18)19/h3-9,11,20H,10H2,1-2H3
InChIKeyFKLZDJVKFVUZKZ-UHFFFAOYSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.37
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol (CID 122379921) is 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol is CC(C)CC(O)(c1ccc(C(F)(F)F)cc1)c1cccs1.
What is the InChIKey of 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is FKLZDJVKFVUZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3OS/c1-11(2)10-15(20,14-4-3-9-21-14)12-5-7-13(8-6-12)16(17,18)19/h3-9,11,20H,10H2,1-2H3.
What are the key properties of 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 314.37 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 122379921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).