(2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone

C18H18F3NOS — CID 54581558

IUPAC(2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESNc1sc2c(c1C(=O)c1cccc(C(F)(F)F)c1)CCCCCC2
InChIInChI=1S/C18H18F3NOS/c19-18(20,21)12-7-5-6-11(10-12)16(23)15-13-8-3-1-2-4-9-14(13)24-17(15)22/h5-7,10H,1-4,8-9,22H2
InChIKeyBPMWHKICSOCXCW-UHFFFAOYSA-N
MW353.41 g/mol
LogP5.24
Rot. Bonds2

About (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone

(2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 54581558) has the molecular formula C18H18F3NOS and a molecular weight of 353.41 g/mol. Its IUPAC name is (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID54581558
Molecular FormulaC18H18F3NOS
Molecular Weight353.41 g/mol
Exact Mass353.11
IUPAC Name(2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESNc1sc2c(c1C(=O)c1cccc(C(F)(F)F)c1)CCCCCC2
InChIInChI=1S/C18H18F3NOS/c19-18(20,21)12-7-5-6-11(10-12)16(23)15-13-8-3-1-2-4-9-14(13)24-17(15)22/h5-7,10H,1-4,8-9,22H2
InChIKeyBPMWHKICSOCXCW-UHFFFAOYSA-N
XLogP5.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 54581558) is (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone is Nc1sc2c(c1C(=O)c1cccc(C(F)(F)F)c1)CCCCCC2.
What is the InChIKey of (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is BPMWHKICSOCXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NOS/c19-18(20,21)12-7-5-6-11(10-12)16(23)15-13-8-3-1-2-4-9-14(13)24-17(15)22/h5-7,10H,1-4,8-9,22H2.
What are the key properties of (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone?
(2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 353.41 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54581558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).