4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol

C12H18F3NOS — CID 112745651

IUPAC4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol
SMILESCC(C)NCCC(C)(O)c1cscc1C(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-8(2)16-5-4-11(3,17)9-6-18-7-10(9)12(13,14)15/h6-8,16-17H,4-5H2,1-3H3
InChIKeyJTIMBXSLNDDYRG-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.36
Rot. Bonds5

About 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol

4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol (PubChem CID 112745651) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol.

Molecular Properties

Compound Name4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol
PubChem CID112745651
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC Name4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol
SMILESCC(C)NCCC(C)(O)c1cscc1C(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-8(2)16-5-4-11(3,17)9-6-18-7-10(9)12(13,14)15/h6-8,16-17H,4-5H2,1-3H3
InChIKeyJTIMBXSLNDDYRG-UHFFFAOYSA-N
XLogP3.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol?
The IUPAC name of 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol (CID 112745651) is 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol.
What is the SMILES notation for 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol?
The canonical SMILES for 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol is CC(C)NCCC(C)(O)c1cscc1C(F)(F)F.
What is the InChIKey of 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol?
The InChIKey is JTIMBXSLNDDYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-8(2)16-5-4-11(3,17)9-6-18-7-10(9)12(13,14)15/h6-8,16-17H,4-5H2,1-3H3.
What are the key properties of 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol?
4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol has a molecular weight of 281.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-2-[4-(trifluoromethyl)thiophen-3-yl]butan-2-ol is sourced from PubChem (CID 112745651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).