1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene

C16H20BrF3S — CID 140581948

IUPAC1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCCCCCC1=Cc2ccccc2S1(Br)C(F)(F)F
InChIInChI=1S/C16H20BrF3S/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)21(14,17)16(18,19)20/h7-9,11-12H,2-6,10H2,1H3
InChIKeyKLQKULRWVGKYQF-UHFFFAOYSA-N
MW381.30 g/mol
LogP7.39
Rot. Bonds6

About 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene

1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581948) has the molecular formula C16H20BrF3S and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581948
Molecular FormulaC16H20BrF3S
Molecular Weight381.30 g/mol
Exact Mass380.04
IUPAC Name1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCCCCCC1=Cc2ccccc2S1(Br)C(F)(F)F
InChIInChI=1S/C16H20BrF3S/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)21(14,17)16(18,19)20/h7-9,11-12H,2-6,10H2,1H3
InChIKeyKLQKULRWVGKYQF-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581759
1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581755
[2-hexyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] trifluoromethanesulfonate
CID 87943197
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] methanesulfonate
CID 87944227
[2-pentyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] 2,2,2-trifluoroacetate
CID 87943610
[2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-yl] perchlorate
CID 87943462
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581948) is 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene is CCCCCCCC1=Cc2ccccc2S1(Br)C(F)(F)F.
What is the InChIKey of 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is KLQKULRWVGKYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrF3S/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)21(14,17)16(18,19)20/h7-9,11-12H,2-6,10H2,1H3.
What are the key properties of 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene?
1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 381.30 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-heptyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).