2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene

C13H10BrClF2S — CID 107477597

IUPAC2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2cc(F)c(F)cc2Cl)s1
InChIInChI=1S/C13H10BrClF2S/c1-2-7-3-4-12(18-7)13(14)8-5-10(16)11(17)6-9(8)15/h3-6,13H,2H2,1H3
InChIKeyVOVSNPDYBWHPTK-UHFFFAOYSA-N
MW351.64 g/mol
LogP5.73
Rot. Bonds3

About 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene

2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene (PubChem CID 107477597) has the molecular formula C13H10BrClF2S and a molecular weight of 351.64 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene
PubChem CID107477597
Molecular FormulaC13H10BrClF2S
Molecular Weight351.64 g/mol
Exact Mass349.93
IUPAC Name2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2cc(F)c(F)cc2Cl)s1
InChIInChI=1S/C13H10BrClF2S/c1-2-7-3-4-12(18-7)13(14)8-5-10(16)11(17)6-9(8)15/h3-6,13H,2H2,1H3
InChIKeyVOVSNPDYBWHPTK-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.64
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(5-bromo-2-chlorophenyl)methyl]-5-ethylthiophene
CID 63439227
2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 106862993
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene
CID 107991596
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
CID 63439268
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440927
2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 63439491
2-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-5-ethylthiophene
CID 81284879
5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764860
2-[chloro-(5-chloro-2-fluorophenyl)methyl]-5-ethylthiophene
CID 63430815
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene
CID 106880074
2-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-5-ethylthiophene
CID 107333358
2-[bromo-(2-ethoxyphenyl)methyl]-5-ethylthiophene
CID 63439318

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene (CID 107477597) is 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene is CCc1ccc(C(Br)c2cc(F)c(F)cc2Cl)s1.
What is the InChIKey of 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene?
The InChIKey is VOVSNPDYBWHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF2S/c1-2-7-3-4-12(18-7)13(14)8-5-10(16)11(17)6-9(8)15/h3-6,13H,2H2,1H3.
What are the key properties of 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene?
2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene has a molecular weight of 351.64 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 107477597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).