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

C14H11BrClF3S — CID 103405763

IUPAC2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Br)Cc2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C14H11BrClF3S/c1-8-7-20-13(12(8)16)11(15)6-9-2-4-10(5-3-9)14(17,18)19/h2-5,7,11H,6H2,1H3
InChIKeyWANKOLUXIRJRLR-UHFFFAOYSA-N
MW383.66 g/mol
LogP6.41
Rot. Bonds3

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

2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene (PubChem CID 103405763) has the molecular formula C14H11BrClF3S and a molecular weight of 383.66 g/mol. Its IUPAC name is 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene.

Molecular Properties

Compound Name2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene
PubChem CID103405763
Molecular FormulaC14H11BrClF3S
Molecular Weight383.66 g/mol
Exact Mass381.94
IUPAC Name2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene
SMILESCc1csc(C(Br)Cc2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C14H11BrClF3S/c1-8-7-20-13(12(8)16)11(15)6-9-2-4-10(5-3-9)14(17,18)19/h2-5,7,11H,6H2,1H3
InChIKeyWANKOLUXIRJRLR-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

5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-chloro-3-methylthiophene
CID 102764977
[2-(4-tert-butylphenyl)-1-(3-chloro-4-methylthiophen-2-yl)ethyl]hydrazine
CID 103408502
1-(3-chloro-4-methylthiophen-2-yl)-N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 103405485
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
CID 63530732
3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran
CID 65152402
1-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-chloro-2-fluorobenzene
CID 63531749
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-3-fluorobenzene
CID 63531404
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene
CID 63444582
(3-chloro-4-methylthiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanamine
CID 103405830
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-2-fluorobenzene
CID 107993438
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine
CID 114552962
1,3-dibromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 107981106

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene?
The IUPAC name of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene (CID 103405763) is 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene.
What is the SMILES notation for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene?
The canonical SMILES for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene is Cc1csc(C(Br)Cc2ccc(C(F)(F)F)cc2)c1Cl.
What is the InChIKey of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene?
The InChIKey is WANKOLUXIRJRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF3S/c1-8-7-20-13(12(8)16)11(15)6-9-2-4-10(5-3-9)14(17,18)19/h2-5,7,11H,6H2,1H3.
What are the key properties of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene?
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-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 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-3-chloro-4-methylthiophene is sourced from PubChem (CID 103405763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).