1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene

C17H17BrF2O — CID 66833823

IUPAC1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene
SMILESCOc1c(Br)cc(-c2ccc(F)cc2F)cc1C(C)(C)C
InChIInChI=1S/C17H17BrF2O/c1-17(2,3)13-7-10(8-14(18)16(13)21-4)12-6-5-11(19)9-15(12)20/h5-9H,1-4H3
InChIKeyCUUJTDNFLVBJFB-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.70
Rot. Bonds2

About 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene

1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene (PubChem CID 66833823) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene
PubChem CID66833823
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene
SMILESCOc1c(Br)cc(-c2ccc(F)cc2F)cc1C(C)(C)C
InChIInChI=1S/C17H17BrF2O/c1-17(2,3)13-7-10(8-14(18)16(13)21-4)12-6-5-11(19)9-15(12)20/h5-9H,1-4H3
InChIKeyCUUJTDNFLVBJFB-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene?
The IUPAC name of 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene (CID 66833823) is 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene.
What is the SMILES notation for 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene?
The canonical SMILES for 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene is COc1c(Br)cc(-c2ccc(F)cc2F)cc1C(C)(C)C.
What is the InChIKey of 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene?
The InChIKey is CUUJTDNFLVBJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-17(2,3)13-7-10(8-14(18)16(13)21-4)12-6-5-11(19)9-15(12)20/h5-9H,1-4H3.
What are the key properties of 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene?
1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene has a molecular weight of 355.22 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-tert-butyl-5-(2,4-difluorophenyl)-2-methoxybenzene is sourced from PubChem (CID 66833823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).