2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol

C22H24F3NOS — CID 22314087

IUPAC2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol
SMILESCc1sc2cc(CCCCNCCO)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NOS/c1-15-21(17-6-8-18(9-7-17)22(23,24)25)19-10-5-16(14-20(19)28-15)4-2-3-11-26-12-13-27/h5-10,14,26-27H,2-4,11-13H2,1H3
InChIKeyIGGWWVCHCMJBLE-UHFFFAOYSA-N
MW407.50 g/mol
LogP5.80
Rot. Bonds8

About 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol

2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol (PubChem CID 22314087) has the molecular formula C22H24F3NOS and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol.

Molecular Properties

Compound Name2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol
PubChem CID22314087
Molecular FormulaC22H24F3NOS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol
SMILESCc1sc2cc(CCCCNCCO)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3NOS/c1-15-21(17-6-8-18(9-7-17)22(23,24)25)19-10-5-16(14-20(19)28-15)4-2-3-11-26-12-13-27/h5-10,14,26-27H,2-4,11-13H2,1H3
InChIKeyIGGWWVCHCMJBLE-UHFFFAOYSA-N
XLogP5.80
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 55.80
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol?
The IUPAC name of 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol (CID 22314087) is 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol.
What is the SMILES notation for 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol?
The canonical SMILES for 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol is Cc1sc2cc(CCCCNCCO)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol?
The InChIKey is IGGWWVCHCMJBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NOS/c1-15-21(17-6-8-18(9-7-17)22(23,24)25)19-10-5-16(14-20(19)28-15)4-2-3-11-26-12-13-27/h5-10,14,26-27H,2-4,11-13H2,1H3.
What are the key properties of 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol?
2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol has a molecular weight of 407.50 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]butylamino]ethanol is sourced from PubChem (CID 22314087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).