1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene

C13H17BrF2O — CID 116841345

IUPAC1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene
SMILESCCC(F)(F)c1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C13H17BrF2O/c1-6-13(15,16)10-9(4)11(14)7(2)8(3)12(10)17-5/h6H2,1-5H3
InChIKeyVBWNEGSJSMFORY-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.88
Rot. Bonds3

About 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene

1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene (PubChem CID 116841345) has the molecular formula C13H17BrF2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene.

Molecular Properties

Compound Name1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene
PubChem CID116841345
Molecular FormulaC13H17BrF2O
Molecular Weight307.18 g/mol
Exact Mass306.04
IUPAC Name1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene
SMILESCCC(F)(F)c1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C13H17BrF2O/c1-6-13(15,16)10-9(4)11(14)7(2)8(3)12(10)17-5/h6H2,1-5H3
InChIKeyVBWNEGSJSMFORY-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-difluoro-N-methylpropan-1-amine
CID 116838749
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839475
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
1-chloro-4-methoxy-2,3,6-trimethyl-5-(trifluoromethyl)benzene
CID 116964849
1-(1,1-difluoropropyl)-4-methoxy-2,3-dimethylbenzene
CID 116841280
5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
CID 115262775
1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 116841612
3-(1,1-difluoropropyl)-1,2,4,5-tetramethylbenzene
CID 116841250
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-sulfanylethanone
CID 116829936
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-dimethylbutan-1-amine
CID 116925185
2,2-difluoro-2-(2-methoxy-3,4,6-trimethylphenyl)ethanamine
CID 116838627

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene?
The IUPAC name of 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene (CID 116841345) is 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene.
What is the SMILES notation for 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene?
The canonical SMILES for 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene is CCC(F)(F)c1c(C)c(Br)c(C)c(C)c1OC.
What is the InChIKey of 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene?
The InChIKey is VBWNEGSJSMFORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2O/c1-6-13(15,16)10-9(4)11(14)7(2)8(3)12(10)17-5/h6H2,1-5H3.
What are the key properties of 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene?
1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene has a molecular weight of 307.18 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,1-difluoropropyl)-4-methoxy-2,5,6-trimethylbenzene is sourced from PubChem (CID 116841345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).