5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene

C14H11BrClF3S — CID 102764977

IUPAC5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Br)Cc2ccc(C(F)(F)F)cc2)sc1Cl
InChIInChI=1S/C14H11BrClF3S/c1-8-6-12(20-13(8)16)11(15)7-9-2-4-10(5-3-9)14(17,18)19/h2-6,11H,7H2,1H3
InChIKeySLUFSPJZFLTPJD-UHFFFAOYSA-N
MW383.66 g/mol
LogP6.41
Rot. Bonds3

About 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene

5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene (PubChem CID 102764977) has the molecular formula C14H11BrClF3S and a molecular weight of 383.66 g/mol. Its IUPAC name is 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene.

Molecular Properties

Compound Name5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene
PubChem CID102764977
Molecular FormulaC14H11BrClF3S
Molecular Weight383.66 g/mol
Exact Mass381.94
IUPAC Name5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Br)Cc2ccc(C(F)(F)F)cc2)sc1Cl
InChIInChI=1S/C14H11BrClF3S/c1-8-6-12(20-13(8)16)11(15)7-9-2-4-10(5-3-9)14(17,18)19/h2-6,11H,7H2,1H3
InChIKeySLUFSPJZFLTPJD-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
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-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene
CID 103405763
2-bromo-5-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylthiophene
CID 79996948
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
CID 63530732
1-(4-bromo-5-methylthiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 102829532
1-(5-chloro-4-methylthiophen-2-yl)-2-(4-chlorophenyl)ethanol
CID 102764589
3-bromo-5-[1-bromo-2-(4-bromophenyl)ethyl]-2-chlorothiophene
CID 102836965
1-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-chloro-2-fluorobenzene
CID 63531749
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene
CID 63444582
2-(4-bromophenyl)-1-(5-chloro-4-methylthiophen-2-yl)ethanamine
CID 102763560
1-[2-bromo-5-(trifluoromethyl)phenyl]-1-(5-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
CID 102763792
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-2-fluorobenzene
CID 107993438
1,3-dibromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 107981106

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene?
The IUPAC name of 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene (CID 102764977) is 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene.
What is the SMILES notation for 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene?
The canonical SMILES for 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene is Cc1cc(C(Br)Cc2ccc(C(F)(F)F)cc2)sc1Cl.
What is the InChIKey of 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene?
The InChIKey is SLUFSPJZFLTPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF3S/c1-8-6-12(20-13(8)16)11(15)7-9-2-4-10(5-3-9)14(17,18)19/h2-6,11H,7H2,1H3.
What are the key properties of 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene?
5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene has a molecular weight of 383.66 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene is sourced from PubChem (CID 102764977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).