2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene

C15H7Cl2F3S — CID 107477391

IUPAC2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3cc(F)c(F)cc3Cl)sc2c1
InChIInChI=1S/C15H7Cl2F3S/c16-10-6-12(20)11(19)5-9(10)15(17)14-3-7-1-2-8(18)4-13(7)21-14/h1-6,15H
InChIKeyNCFZDIRNTDDKNQ-UHFFFAOYSA-N
MW347.19 g/mol
LogP6.30
Rot. Bonds2

About 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene

2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene (PubChem CID 107477391) has the molecular formula C15H7Cl2F3S and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
PubChem CID107477391
Molecular FormulaC15H7Cl2F3S
Molecular Weight347.19 g/mol
Exact Mass345.96
IUPAC Name2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene
SMILESFc1ccc2cc(C(Cl)c3cc(F)c(F)cc3Cl)sc2c1
InChIInChI=1S/C15H7Cl2F3S/c16-10-6-12(20)11(19)5-9(10)15(17)14-3-7-1-2-8(18)4-13(7)21-14/h1-6,15H
InChIKeyNCFZDIRNTDDKNQ-UHFFFAOYSA-N
XLogP6.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.19
LogP ≤ 56.30
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]-1-benzothiophene
CID 107477430
2-[chloro-(3,4-dichlorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104327
2-[chloro-(3-chlorothiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104192
2-[chloro-(5-methylthiophen-2-yl)methyl]-6-fluoro-1-benzothiophene
CID 81104807
1-(2-chloro-5-fluorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 105397335
2-[chloro-(4-ethylphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104121
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-6-fluoro-1-benzothiophene
CID 81105626
2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105638
1-benzothiophen-2-yl-(2-chloro-4,5-difluorophenyl)methanol
CID 107477095
1-(2-chlorophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
CID 115801543
2-chloro-5-[chloro-(2-chloro-4-fluorophenyl)methyl]thiophene
CID 63432103
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene
CID 81105658

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene?
The IUPAC name of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene (CID 107477391) is 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene is Fc1ccc2cc(C(Cl)c3cc(F)c(F)cc3Cl)sc2c1.
What is the InChIKey of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene?
The InChIKey is NCFZDIRNTDDKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2F3S/c16-10-6-12(20)11(19)5-9(10)15(17)14-3-7-1-2-8(18)4-13(7)21-14/h1-6,15H.
What are the key properties of 2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene?
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-6-fluoro-1-benzothiophene has a molecular weight of 347.19 g/mol, XLogP of 6.30, 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]-6-fluoro-1-benzothiophene is sourced from PubChem (CID 107477391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).