6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene

C18H14ClF3OS — CID 58630685

IUPAC6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene
SMILESFC(F)(F)c1cc(O[C@H](CCCl)c2ccccc2)cc2sccc12
InChIInChI=1S/C18H14ClF3OS/c19-8-6-16(12-4-2-1-3-5-12)23-13-10-15(18(20,21)22)14-7-9-24-17(14)11-13/h1-5,7,9-11,16H,6,8H2/t16-/m1/s1
InChIKeyCCAHYGGGXSXJCI-MRXNPFEDSA-N
MW370.82 g/mol
LogP6.67
Rot. Bonds5

About 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene

6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene (PubChem CID 58630685) has the molecular formula C18H14ClF3OS and a molecular weight of 370.82 g/mol. Its IUPAC name is 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene
PubChem CID58630685
Molecular FormulaC18H14ClF3OS
Molecular Weight370.82 g/mol
Exact Mass370.04
IUPAC Name6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene
SMILESFC(F)(F)c1cc(O[C@H](CCCl)c2ccccc2)cc2sccc12
InChIInChI=1S/C18H14ClF3OS/c19-8-6-16(12-4-2-1-3-5-12)23-13-10-15(18(20,21)22)14-7-9-24-17(14)11-13/h1-5,7,9-11,16H,6,8H2/t16-/m1/s1
InChIKeyCCAHYGGGXSXJCI-MRXNPFEDSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.82
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene (CID 58630685) is 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene is FC(F)(F)c1cc(O[C@H](CCCl)c2ccccc2)cc2sccc12.
What is the InChIKey of 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene?
The InChIKey is CCAHYGGGXSXJCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14ClF3OS/c19-8-6-16(12-4-2-1-3-5-12)23-13-10-15(18(20,21)22)14-7-9-24-17(14)11-13/h1-5,7,9-11,16H,6,8H2/t16-/m1/s1.
What are the key properties of 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene?
6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene has a molecular weight of 370.82 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-3-chloro-1-phenylpropoxy]-4-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 58630685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).