[3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol

C21H22F3NOS — CID 68817730

IUPAC[3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol
SMILESCC(NCCCc1cccc(C(F)(F)F)c1)c1csc2ccc(CO)cc12
InChIInChI=1S/C21H22F3NOS/c1-14(19-13-27-20-8-7-16(12-26)11-18(19)20)25-9-3-5-15-4-2-6-17(10-15)21(22,23)24/h2,4,6-8,10-11,13-14,25-26H,3,5,9,12H2,1H3
InChIKeyCXZWLJOPIMDGDX-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.70
Rot. Bonds7

About [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol

[3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol (PubChem CID 68817730) has the molecular formula C21H22F3NOS and a molecular weight of 393.47 g/mol. Its IUPAC name is [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol.

Molecular Properties

Compound Name[3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol
PubChem CID68817730
Molecular FormulaC21H22F3NOS
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol
SMILESCC(NCCCc1cccc(C(F)(F)F)c1)c1csc2ccc(CO)cc12
InChIInChI=1S/C21H22F3NOS/c1-14(19-13-27-20-8-7-16(12-26)11-18(19)20)25-9-3-5-15-4-2-6-17(10-15)21(22,23)24/h2,4,6-8,10-11,13-14,25-26H,3,5,9,12H2,1H3
InChIKeyCXZWLJOPIMDGDX-UHFFFAOYSA-N
XLogP5.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 75180909
N-[1-(2-methyl-1-benzofuran-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 68813678
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
(2R)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]butanoic acid
CID 122124293
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
2-[1-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]phenol
CID 43192351
N-[1-(1-benzothiophen-3-yl)ethyl]-3-pyridin-2-ylpropan-1-amine
CID 68818161
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 55134831
3-[3-(fluoromethyl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]propan-1-amine
CID 71020754
(2S)-2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]butylamino]acetic acid
CID 122038559

Frequently Asked Questions

What is the IUPAC name of [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol?
The IUPAC name of [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol (CID 68817730) is [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol.
What is the SMILES notation for [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol?
The canonical SMILES for [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol is CC(NCCCc1cccc(C(F)(F)F)c1)c1csc2ccc(CO)cc12.
What is the InChIKey of [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol?
The InChIKey is CXZWLJOPIMDGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NOS/c1-14(19-13-27-20-8-7-16(12-26)11-18(19)20)25-9-3-5-15-4-2-6-17(10-15)21(22,23)24/h2,4,6-8,10-11,13-14,25-26H,3,5,9,12H2,1H3.
What are the key properties of [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol?
[3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol has a molecular weight of 393.47 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[3-[3-(trifluoromethyl)phenyl]propylamino]ethyl]-1-benzothiophen-5-yl]methanol is sourced from PubChem (CID 68817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).