2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene

C16H20BrFS — CID 58917885

IUPAC2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene
SMILESCCCCC(CCBr)c1sc2cc(F)ccc2c1C
InChIInChI=1S/C16H20BrFS/c1-3-4-5-12(8-9-17)16-11(2)14-7-6-13(18)10-15(14)19-16/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyHCZNPAZPJNVSRJ-UHFFFAOYSA-N
MW343.31 g/mol
LogP6.41
Rot. Bonds6

About 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene

2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene (PubChem CID 58917885) has the molecular formula C16H20BrFS and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene
PubChem CID58917885
Molecular FormulaC16H20BrFS
Molecular Weight343.31 g/mol
Exact Mass342.05
IUPAC Name2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene
SMILESCCCCC(CCBr)c1sc2cc(F)ccc2c1C
InChIInChI=1S/C16H20BrFS/c1-3-4-5-12(8-9-17)16-11(2)14-7-6-13(18)10-15(14)19-16/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyHCZNPAZPJNVSRJ-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methylbenzo(b)thiophene
CID 70952
3-Methylbenzo[b]thiophene
CID 73817
Benzo(b)thiophene, 2,7-dimethyl-
CID 85502
Dibenzothiophene, 1,2,3,4-tetrahydro-
CID 85501
Benzo(b)thiophene, 2,3-dimethyl-
CID 640773
2-Fluorobenzo[b]thiophene
CID 21732459
(1-Benzothiophen-2-yl)tributylstannane
CID 2735461
3-(Bromomethyl)-1-benzothiophene
CID 11264641
5-Fluoro-1-benzothiophene
CID 11815950
2-(Bromomethyl)benzo[b]thiophene
CID 13642605
3-Bromo-2-fluorobenzo[B]thiophene
CID 54160792
5-Fluoro-3-methyl-benzo[b]thiophene
CID 596828

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene?
The IUPAC name of 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene (CID 58917885) is 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene?
The canonical SMILES for 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene is CCCCC(CCBr)c1sc2cc(F)ccc2c1C.
What is the InChIKey of 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene?
The InChIKey is HCZNPAZPJNVSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFS/c1-3-4-5-12(8-9-17)16-11(2)14-7-6-13(18)10-15(14)19-16/h6-7,10,12H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene?
2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene has a molecular weight of 343.31 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoheptan-3-yl)-6-fluoro-3-methyl-1-benzothiophene is sourced from PubChem (CID 58917885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).