2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene

C15H8Cl2F2S — CID 107477430

IUPAC2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene
SMILESFc1cc(Cl)c(C(Cl)c2cc3ccccc3s2)cc1F
InChIInChI=1S/C15H8Cl2F2S/c16-10-7-12(19)11(18)6-9(10)15(17)14-5-8-3-1-2-4-13(8)20-14/h1-7,15H
InChIKeyJPYWMAQHPZOWIA-UHFFFAOYSA-N
MW329.20 g/mol
LogP6.16
Rot. Bonds2

About 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene

2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene (PubChem CID 107477430) has the molecular formula C15H8Cl2F2S and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene
PubChem CID107477430
Molecular FormulaC15H8Cl2F2S
Molecular Weight329.20 g/mol
Exact Mass327.97
IUPAC Name2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene
SMILESFc1cc(Cl)c(C(Cl)c2cc3ccccc3s2)cc1F
InChIInChI=1S/C15H8Cl2F2S/c16-10-7-12(19)11(18)6-9(10)15(17)14-5-8-3-1-2-4-13(8)20-14/h1-7,15H
InChIKeyJPYWMAQHPZOWIA-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.20
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 107477391
1-benzothiophen-2-yl-(2-chloro-4,5-difluorophenyl)methanol
CID 107477095
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene
CID 63434554
1-benzothiophen-2-yl-(2-chlorophenyl)methanamine
CID 70818866
1-(1-benzothiophen-2-yl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine
CID 105396900
1-benzothiophen-2-yl-(2,5-dichlorophenyl)methanamine
CID 61406696
2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene
CID 63433711
1-(1-benzothiophen-2-yl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 103043364
2-[1-chloro-2-(2-chlorophenyl)ethyl]-1-benzothiophene
CID 63519147
[1-benzothiophen-2-yl-(2,5-dichlorophenyl)methyl]hydrazine
CID 105302006
1-benzothiophen-2-yl-(2,5-dichlorothiophen-3-yl)methanamine
CID 61406697
2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene
CID 63445065

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene (CID 107477430) is 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene is Fc1cc(Cl)c(C(Cl)c2cc3ccccc3s2)cc1F.
What is the InChIKey of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene?
The InChIKey is JPYWMAQHPZOWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F2S/c16-10-7-12(19)11(18)6-9(10)15(17)14-5-8-3-1-2-4-13(8)20-14/h1-7,15H.
What are the key properties of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene?
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene has a molecular weight of 329.20 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 107477430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).