2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol

C16H18F3NOS — CID 54282882

IUPAC2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
SMILESCCCCc1sc(NC)c(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H18F3NOS/c1-3-4-8-12-14(21)13(15(20-2)22-12)10-6-5-7-11(9-10)16(17,18)19/h5-7,9,20-21H,3-4,8H2,1-2H3
InChIKeyRSAGIMHADMURST-UHFFFAOYSA-N
MW329.39 g/mol
LogP5.52
Rot. Bonds5

About 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol

2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol (PubChem CID 54282882) has the molecular formula C16H18F3NOS and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol.

Molecular Properties

Compound Name2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
PubChem CID54282882
Molecular FormulaC16H18F3NOS
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
SMILESCCCCc1sc(NC)c(-c2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C16H18F3NOS/c1-3-4-8-12-14(21)13(15(20-2)22-12)10-6-5-7-11(9-10)16(17,18)19/h5-7,9,20-21H,3-4,8H2,1-2H3
InChIKeyRSAGIMHADMURST-UHFFFAOYSA-N
XLogP5.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.39
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

4-[3-(difluoromethoxy)phenyl]-2-ethyl-5-(methylamino)thiophen-3-ol
CID 57218501
2-propyl-5-[3-(trifluoromethyl)phenyl]thiophene
CID 164918327
N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
CID 114363499
1-butyl-4-hydroxy-6-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 91157202
4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 131743309
N-(4-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501318
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 159455966
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
N-[[4-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841335

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol?
The IUPAC name of 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol (CID 54282882) is 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol.
What is the SMILES notation for 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol?
The canonical SMILES for 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol is CCCCc1sc(NC)c(-c2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol?
The InChIKey is RSAGIMHADMURST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NOS/c1-3-4-8-12-14(21)13(15(20-2)22-12)10-6-5-7-11(9-10)16(17,18)19/h5-7,9,20-21H,3-4,8H2,1-2H3.
What are the key properties of 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol?
2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol has a molecular weight of 329.39 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol is sourced from PubChem (CID 54282882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).