1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene

C14H11BrF2O — CID 175476030

IUPAC1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene
SMILESCc1c(Br)cccc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C14H11BrF2O/c1-9-12(6-3-7-13(9)15)10-4-2-5-11(8-10)18-14(16)17/h2-8,14H,1H3
InChIKeyPKMAHJDVBVCKQB-UHFFFAOYSA-N
MW313.14 g/mol
LogP5.03
Rot. Bonds3

About 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene

1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene (PubChem CID 175476030) has the molecular formula C14H11BrF2O and a molecular weight of 313.14 g/mol. Its IUPAC name is 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene
PubChem CID175476030
Molecular FormulaC14H11BrF2O
Molecular Weight313.14 g/mol
Exact Mass312.00
IUPAC Name1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene
SMILESCc1c(Br)cccc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C14H11BrF2O/c1-9-12(6-3-7-13(9)15)10-4-2-5-11(8-10)18-14(16)17/h2-8,14H,1H3
InChIKeyPKMAHJDVBVCKQB-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.14
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-2-[3-(2,2-difluoroethoxy)phenyl]benzene
CID 166449831
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
2-bromo-6-[3-(difluoromethoxy)phenoxy]-N-methylaniline
CID 170702622
1-bromo-7-(difluoromethoxy)naphthalene
CID 133084223
2-methyl-3-[3-(trifluoromethoxy)phenyl]aniline
CID 107626546
3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
CID 171382796
2-bromo-5-(difluoromethoxy)benzenethiol
CID 119002575
1-(difluoromethoxy)-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622409
5-[3-(difluoromethoxy)phenyl]-1,2,3-trimethylpyridin-2-ol
CID 145148162
CID 171643489
CID 171643489
1,4-dibromo-2-(difluoromethoxy)-3-methylbenzene
CID 131188890
5-(difluoromethoxy)-1,2-difluoro-3-phenylbenzene
CID 23208412

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene?
The IUPAC name of 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene (CID 175476030) is 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene?
The canonical SMILES for 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene is Cc1c(Br)cccc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene?
The InChIKey is PKMAHJDVBVCKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2O/c1-9-12(6-3-7-13(9)15)10-4-2-5-11(8-10)18-14(16)17/h2-8,14H,1H3.
What are the key properties of 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene?
1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene has a molecular weight of 313.14 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(difluoromethoxy)phenyl]-2-methylbenzene is sourced from PubChem (CID 175476030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).