1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride

C20H18ClF6NOS — CID 19003170

IUPAC1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride
SMILESCl.NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1csc2ccccc12
InChIInChI=1S/C20H17F6NOS.ClH/c21-19(22,23)14-5-12(6-15(8-14)20(24,25)26)9-28-10-16(27)7-13-11-29-18-4-2-1-3-17(13)18;/h1-6,8,11,16H,7,9-10,27H2;1H
InChIKeyKAJWQQYKRZRXMX-UHFFFAOYSA-N
MW469.88 g/mol
LogP6.45
Rot. Bonds6

About 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride

1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride (PubChem CID 19003170) has the molecular formula C20H18ClF6NOS and a molecular weight of 469.88 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride
PubChem CID19003170
Molecular FormulaC20H18ClF6NOS
Molecular Weight469.88 g/mol
Exact Mass469.07
IUPAC Name1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride
SMILESCl.NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1csc2ccccc12
InChIInChI=1S/C20H17F6NOS.ClH/c21-19(22,23)14-5-12(6-15(8-14)20(24,25)26)9-28-10-16(27)7-13-11-29-18-4-2-1-3-17(13)18;/h1-6,8,11,16H,7,9-10,27H2;1H
InChIKeyKAJWQQYKRZRXMX-UHFFFAOYSA-N
XLogP6.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.88
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride (CID 19003170) is 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride is Cl.NC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride?
The InChIKey is KAJWQQYKRZRXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NOS.ClH/c21-19(22,23)14-5-12(6-15(8-14)20(24,25)26)9-28-10-16(27)7-13-11-29-18-4-2-1-3-17(13)18;/h1-6,8,11,16H,7,9-10,27H2;1H.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride?
1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride has a molecular weight of 469.88 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine;hydrochloride is sourced from PubChem (CID 19003170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).