2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene

C16H12ClFOS — CID 63434554

IUPAC2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene
SMILESCOc1ccc(C(Cl)c2cc3ccccc3s2)c(F)c1
InChIInChI=1S/C16H12ClFOS/c1-19-11-6-7-12(13(18)9-11)16(17)15-8-10-4-2-3-5-14(10)20-15/h2-9,16H,1H3
InChIKeyNMCMHSIMQRZJFC-UHFFFAOYSA-N
MW306.79 g/mol
LogP5.38
Rot. Bonds3

About 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene

2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene (PubChem CID 63434554) has the molecular formula C16H12ClFOS and a molecular weight of 306.79 g/mol. Its IUPAC name is 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene
PubChem CID63434554
Molecular FormulaC16H12ClFOS
Molecular Weight306.79 g/mol
Exact Mass306.03
IUPAC Name2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene
SMILESCOc1ccc(C(Cl)c2cc3ccccc3s2)c(F)c1
InChIInChI=1S/C16H12ClFOS/c1-19-11-6-7-12(13(18)9-11)16(17)15-8-10-4-2-3-5-14(10)20-15/h2-9,16H,1H3
InChIKeyNMCMHSIMQRZJFC-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(2,4-dimethoxyphenyl)methyl]-1-benzothiophene
CID 63433711
2-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-1-benzothiophene
CID 107477430
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63434342
N-[1-(1-benzothiophen-2-yl)ethyl]-2-fluoro-5-methoxyaniline
CID 114909985
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylthiophene
CID 102884472
1,3-dichloro-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]benzene
CID 63434136
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-1-benzothiophene
CID 63544035
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-2-fluoro-4-methoxybenzamide
CID 97063401
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-methylfuran
CID 61083480
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methoxyaniline
CID 114909636
1-chloro-3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 81265241
1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
CID 61084063

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene (CID 63434554) is 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene is COc1ccc(C(Cl)c2cc3ccccc3s2)c(F)c1.
What is the InChIKey of 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene?
The InChIKey is NMCMHSIMQRZJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFOS/c1-19-11-6-7-12(13(18)9-11)16(17)15-8-10-4-2-3-5-14(10)20-15/h2-9,16H,1H3.
What are the key properties of 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene?
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene has a molecular weight of 306.79 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63434554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).