3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene

C11H16BrFS — CID 146378605

IUPAC3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene
SMILESCCCC(C)(CC)c1csc(F)c1Br
InChIInChI=1S/C11H16BrFS/c1-4-6-11(3,5-2)8-7-14-10(13)9(8)12/h7H,4-6H2,1-3H3
InChIKeyCFBDJMIAUNFNKD-UHFFFAOYSA-N
MW279.22 g/mol
LogP5.12
Rot. Bonds4

About 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene

3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene (PubChem CID 146378605) has the molecular formula C11H16BrFS and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene.

Molecular Properties

Compound Name3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene
PubChem CID146378605
Molecular FormulaC11H16BrFS
Molecular Weight279.22 g/mol
Exact Mass278.01
IUPAC Name3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene
SMILESCCCC(C)(CC)c1csc(F)c1Br
InChIInChI=1S/C11H16BrFS/c1-4-6-11(3,5-2)8-7-14-10(13)9(8)12/h7H,4-6H2,1-3H3
InChIKeyCFBDJMIAUNFNKD-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.22
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene?
The IUPAC name of 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene (CID 146378605) is 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene.
What is the SMILES notation for 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene?
The canonical SMILES for 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene is CCCC(C)(CC)c1csc(F)c1Br.
What is the InChIKey of 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene?
The InChIKey is CFBDJMIAUNFNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFS/c1-4-6-11(3,5-2)8-7-14-10(13)9(8)12/h7H,4-6H2,1-3H3.
What are the key properties of 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene?
3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene has a molecular weight of 279.22 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-4-(3-methylhexan-3-yl)thiophene is sourced from PubChem (CID 146378605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).