1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one

C12H12BrFO3 — CID 103543625

IUPAC1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
SMILESO=C(Cc1ccc(F)c(Br)c1)CC1OCCO1
InChIInChI=1S/C12H12BrFO3/c13-10-6-8(1-2-11(10)14)5-9(15)7-12-16-3-4-17-12/h1-2,6,12H,3-5,7H2
InChIKeyXIOIABOGVPAWQE-UHFFFAOYSA-N
MW303.13 g/mol
LogP2.46
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one

1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one (PubChem CID 103543625) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
PubChem CID103543625
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
SMILESO=C(Cc1ccc(F)c(Br)c1)CC1OCCO1
InChIInChI=1S/C12H12BrFO3/c13-10-6-8(1-2-11(10)14)5-9(15)7-12-16-3-4-17-12/h1-2,6,12H,3-5,7H2
InChIKeyXIOIABOGVPAWQE-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one
CID 54971563
1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 90923108
1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
CID 105083961
1-(1,3-dioxolan-2-yl)-3-(4-iodophenyl)propan-2-one
CID 103543700
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114964753
1-(2,4-dichlorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543640
1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
CID 116589776
1-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 103543650
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 106944374
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
1-(3-bromo-4-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 105083862

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one (CID 103543625) is 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one is O=C(Cc1ccc(F)c(Br)c1)CC1OCCO1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one?
The InChIKey is XIOIABOGVPAWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c13-10-6-8(1-2-11(10)14)5-9(15)7-12-16-3-4-17-12/h1-2,6,12H,3-5,7H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one?
1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one has a molecular weight of 303.13 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one is sourced from PubChem (CID 103543625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).