1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene

C15H18ClF3S — CID 140581755

IUPAC1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCCCCC1=Cc2ccccc2S1(Cl)C(F)(F)F
InChIInChI=1S/C15H18ClF3S/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)20(13,16)15(17,18)19/h6-8,10-11H,2-5,9H2,1H3
InChIKeyDZEKZUZVZBQEAH-UHFFFAOYSA-N
MW322.82 g/mol
LogP6.85
Rot. Bonds5

About 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene

1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene (PubChem CID 140581755) has the molecular formula C15H18ClF3S and a molecular weight of 322.82 g/mol. Its IUPAC name is 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene
PubChem CID140581755
Molecular FormulaC15H18ClF3S
Molecular Weight322.82 g/mol
Exact Mass322.08
IUPAC Name1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene
SMILESCCCCCCC1=Cc2ccccc2S1(Cl)C(F)(F)F
InChIInChI=1S/C15H18ClF3S/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)20(13,16)15(17,18)19/h6-8,10-11H,2-5,9H2,1H3
InChIKeyDZEKZUZVZBQEAH-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.82
LogP ≤ 56.85
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-heptyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581948
1-bromo-2-butyl-1-(trifluoromethyl)-1-benzothiophene
CID 140581759
[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-(chloromethyl)-2-decylbenzene
CID 14385709
dichlorophosphane;octylbenzene
CID 173449895
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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene (CID 140581755) is 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene is CCCCCCC1=Cc2ccccc2S1(Cl)C(F)(F)F.
What is the InChIKey of 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene?
The InChIKey is DZEKZUZVZBQEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3S/c1-2-3-4-5-9-13-11-12-8-6-7-10-14(12)20(13,16)15(17,18)19/h6-8,10-11H,2-5,9H2,1H3.
What are the key properties of 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene?
1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene has a molecular weight of 322.82 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-hexyl-1-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 140581755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).