2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene

C17H20BrF3S — CID 58917891

IUPAC2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene
SMILESCCCCC(CCBr)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C17H20BrF3S/c1-3-4-5-12(8-9-18)16-11(2)14-10-13(17(19,20)21)6-7-15(14)22-16/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyOUIJAPONSWUMOK-UHFFFAOYSA-N
MW393.31 g/mol
LogP7.29
Rot. Bonds6

About 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene

2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene (PubChem CID 58917891) has the molecular formula C17H20BrF3S and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene
PubChem CID58917891
Molecular FormulaC17H20BrF3S
Molecular Weight393.31 g/mol
Exact Mass392.04
IUPAC Name2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene
SMILESCCCCC(CCBr)c1sc2ccc(C(F)(F)F)cc2c1C
InChIInChI=1S/C17H20BrF3S/c1-3-4-5-12(8-9-18)16-11(2)14-10-13(17(19,20)21)6-7-15(14)22-16/h6-7,10,12H,3-5,8-9H2,1-2H3
InChIKeyOUIJAPONSWUMOK-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 57.29
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

5-Methylbenzo(b)thiophene
CID 84346
Benzo[b]thiophene, 3,5-dimethyl-
CID 2779875
2,3,5-Trimethylbenzo[b]thiophene
CID 3012972
5-Ethylbenzo(b)thiophene
CID 6427873
7-(Trifluoromethyl)benzo[b]thiophene
CID 59133208
2-[3-(Trifluoromethyl)phenyl]benzo[b]thiophene
CID 101800129
2,5-Dimethyl-1-benzothiophene
CID 595701
2,5,7-Trimethyl-1-benzothiophene
CID 600669
7-(Bromomethyl)-1-benzothiophene
CID 10751761
5-(Bromomethyl)benzo[b]thiophene
CID 11160498
3-(Bromomethyl)-5-fluoro-1-benzothiophene
CID 13642592
Dibenzothiophene, 1,2,3,4-tetrahydro-8-methyl-
CID 600069

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene (CID 58917891) is 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene is CCCCC(CCBr)c1sc2ccc(C(F)(F)F)cc2c1C.
What is the InChIKey of 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene?
The InChIKey is OUIJAPONSWUMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3S/c1-3-4-5-12(8-9-18)16-11(2)14-10-13(17(19,20)21)6-7-15(14)22-16/h6-7,10,12H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene?
2-(1-bromoheptan-3-yl)-3-methyl-5-(trifluoromethyl)-1-benzothiophene has a molecular weight of 393.31 g/mol, XLogP of 7.29, 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)-3-methyl-5-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 58917891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).