2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene

C16H18BrClOS — CID 115369931

IUPAC2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene
SMILESCOc1cc(Br)ccc1C(Cl)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C16H18BrClOS/c1-16(2,3)14-8-7-13(20-14)15(18)11-6-5-10(17)9-12(11)19-4/h5-9,15H,1-4H3
InChIKeyPQDZCGIUYDVQHM-UHFFFAOYSA-N
MW373.74 g/mol
LogP6.14
Rot. Bonds3

About 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene

2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene (PubChem CID 115369931) has the molecular formula C16H18BrClOS and a molecular weight of 373.74 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene
PubChem CID115369931
Molecular FormulaC16H18BrClOS
Molecular Weight373.74 g/mol
Exact Mass372.00
IUPAC Name2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene
SMILESCOc1cc(Br)ccc1C(Cl)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C16H18BrClOS/c1-16(2,3)14-8-7-13(20-14)15(18)11-6-5-10(17)9-12(11)19-4/h5-9,15H,1-4H3
InChIKeyPQDZCGIUYDVQHM-UHFFFAOYSA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.74
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chlorothiophene
CID 102836336
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
2-[(2-bromo-5-iodophenyl)-chloromethyl]-5-tert-butylthiophene
CID 114026313
4-bromo-1-[chloro-(3,4-dimethylphenyl)methyl]-2-methoxybenzene
CID 115369785
2-[(3-bromo-5-chlorophenyl)-chloromethyl]-5-tert-butylthiophene
CID 114020890
2-bromo-4-[(5-tert-butylthiophen-2-yl)-chloromethyl]thiophene
CID 107964939
(4-bromo-2-methoxyphenyl)-(5-bromothiophen-2-yl)methanamine
CID 113296012
1-(4-bromo-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 112705506
2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene
CID 113296141
1,4-dibromo-2-[chloro-(2,4-dimethoxyphenyl)methyl]benzene
CID 63429476
3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102835832
N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
CID 107950847

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene?
The IUPAC name of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene (CID 115369931) is 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene.
What is the SMILES notation for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene?
The canonical SMILES for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene is COc1cc(Br)ccc1C(Cl)c1ccc(C(C)(C)C)s1.
What is the InChIKey of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene?
The InChIKey is PQDZCGIUYDVQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClOS/c1-16(2,3)14-8-7-13(20-14)15(18)11-6-5-10(17)9-12(11)19-4/h5-9,15H,1-4H3.
What are the key properties of 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene?
2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene has a molecular weight of 373.74 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-5-tert-butylthiophene is sourced from PubChem (CID 115369931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).