2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene

C13H10BrF3S — CID 79975273

IUPAC2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H10BrF3S/c1-2-7-3-4-18-13(7)12(14)11-9(16)5-8(15)6-10(11)17/h3-6,12H,2H2,1H3
InChIKeyFQZKYLIDGKXRTA-UHFFFAOYSA-N
MW335.19 g/mol
LogP5.21
Rot. Bonds3

About 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene

2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene (PubChem CID 79975273) has the molecular formula C13H10BrF3S and a molecular weight of 335.19 g/mol. Its IUPAC name is 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene
PubChem CID79975273
Molecular FormulaC13H10BrF3S
Molecular Weight335.19 g/mol
Exact Mass333.96
IUPAC Name2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H10BrF3S/c1-2-7-3-4-18-13(7)12(14)11-9(16)5-8(15)6-10(11)17/h3-6,12H,2H2,1H3
InChIKeyFQZKYLIDGKXRTA-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.19
LogP ≤ 55.21
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-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-3-ethylthiophene
CID 79976512
2-[bromo(thiophen-2-yl)methyl]-3-ethylthiophene
CID 79975387
2-[bromo-(3,4-dimethylphenyl)methyl]-3-ethylthiophene
CID 79975064
2-[bromo-(3-ethylthiophen-2-yl)methyl]-3,5-dimethylthiophene
CID 81157909
2,3-dibromo-5-[bromo-(3-ethylthiophen-2-yl)methyl]thiophene
CID 80534116
3-bromo-2-[bromo-(4-bromo-2,6-difluorophenyl)methyl]thiophene
CID 80537267
2-(2,5-difluorophenyl)-1-(3-ethylthiophen-2-yl)ethanol
CID 114982148
(3-ethylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanamine
CID 103301726
N-[(3,5-difluorophenyl)-(3-ethylthiophen-2-yl)methyl]propan-1-amine
CID 115851656
(3-bromo-2,6-difluorophenyl)-(3-ethylthiophen-2-yl)methanamine
CID 106944602
2-(dichloromethyl)-3-ethylthiophene
CID 14685355
ethane;3-ethyl-2-propan-2-ylthiophene
CID 153374658

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene?
The IUPAC name of 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene (CID 79975273) is 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene.
What is the SMILES notation for 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene?
The canonical SMILES for 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene is CCc1ccsc1C(Br)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene?
The InChIKey is FQZKYLIDGKXRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3S/c1-2-7-3-4-18-13(7)12(14)11-9(16)5-8(15)6-10(11)17/h3-6,12H,2H2,1H3.
What are the key properties of 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene?
2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene has a molecular weight of 335.19 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4,6-trifluorophenyl)methyl]-3-ethylthiophene is sourced from PubChem (CID 79975273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).