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

C20H17F6NOS — CID 19003171

IUPAC1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine
SMILESNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1csc2ccccc12
InChIInChI=1S/C20H17F6NOS/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
InChIKeyQQRLCLRTZNOKJN-UHFFFAOYSA-N
MW433.42 g/mol
LogP6.03
Rot. Bonds6

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

1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine (PubChem CID 19003171) has the molecular formula C20H17F6NOS and a molecular weight of 433.42 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine
PubChem CID19003171
Molecular FormulaC20H17F6NOS
Molecular Weight433.42 g/mol
Exact Mass433.09
IUPAC Name1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine
SMILESNC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1csc2ccccc12
InChIInChI=1S/C20H17F6NOS/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
InChIKeyQQRLCLRTZNOKJN-UHFFFAOYSA-N
XLogP6.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 56.03
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?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine (CID 19003171) is 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine is 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?
The InChIKey is QQRLCLRTZNOKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NOS/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.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine?
1-(1-benzothiophen-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]propan-2-amine has a molecular weight of 433.42 g/mol, XLogP of 6.03, 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 is sourced from PubChem (CID 19003171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).