1-bromo-2,3-difluoro-4-propan-2-yloxybenzene

C9H9BrF2O — CID 125116613

IUPAC1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(Br)c(F)c1F
InChIInChI=1S/C9H9BrF2O/c1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-5H,1-2H3
InChIKeyUWISUSMHGTYZFD-UHFFFAOYSA-N
MW251.07 g/mol
LogP3.51
Rot. Bonds2

About 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene

1-bromo-2,3-difluoro-4-propan-2-yloxybenzene (PubChem CID 125116613) has the molecular formula C9H9BrF2O and a molecular weight of 251.07 g/mol. Its IUPAC name is 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
PubChem CID125116613
Molecular FormulaC9H9BrF2O
Molecular Weight251.07 g/mol
Exact Mass249.98
IUPAC Name1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(Br)c(F)c1F
InChIInChI=1S/C9H9BrF2O/c1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-5H,1-2H3
InChIKeyUWISUSMHGTYZFD-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene
CID 164894461
6-bromo-2-fluoro-3-propan-2-yloxyphenol
CID 146035495
1-bromo-2-fluoro-4-methoxy-3-propan-2-yloxybenzene
CID 125116564
2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid
CID 138684171
2-(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890922
(6-bromo-2-fluoro-3-propan-2-yloxyphenyl)boronic acid;fluoroiminotungsten
CID 158808091
2,3-difluoro-1-(3-fluoropropoxy)-4-propan-2-yloxybenzene
CID 170380810
1-bromo-4-propan-2-yloxynaphthalene
CID 15341859
1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene
CID 138986532
4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene
CID 169258981
2-bromo-3-fluoro-6-propan-2-yloxybenzaldehyde
CID 149275675
1-bromo-4-[chloro(difluoro)methoxy]-2,3-difluorobenzene
CID 71669494

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene?
The IUPAC name of 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene (CID 125116613) is 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene?
The canonical SMILES for 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene is CC(C)Oc1ccc(Br)c(F)c1F.
What is the InChIKey of 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene?
The InChIKey is UWISUSMHGTYZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O/c1-5(2)13-7-4-3-6(10)8(11)9(7)12/h3-5H,1-2H3.
What are the key properties of 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene?
1-bromo-2,3-difluoro-4-propan-2-yloxybenzene has a molecular weight of 251.07 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-difluoro-4-propan-2-yloxybenzene is sourced from PubChem (CID 125116613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).