6-bromo-1-(3,4-difluorophenyl)hexan-3-one

C12H13BrF2O — CID 106798827

IUPAC6-bromo-1-(3,4-difluorophenyl)hexan-3-one
SMILESO=C(CCCBr)CCc1ccc(F)c(F)c1
InChIInChI=1S/C12H13BrF2O/c13-7-1-2-10(16)5-3-9-4-6-11(14)12(15)8-9/h4,6,8H,1-3,5,7H2
InChIKeyVUCKVKNFQDCXIS-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.64
Rot. Bonds6

About 6-bromo-1-(3,4-difluorophenyl)hexan-3-one

6-bromo-1-(3,4-difluorophenyl)hexan-3-one (PubChem CID 106798827) has the molecular formula C12H13BrF2O and a molecular weight of 291.13 g/mol. Its IUPAC name is 6-bromo-1-(3,4-difluorophenyl)hexan-3-one.

Molecular Properties

Compound Name6-bromo-1-(3,4-difluorophenyl)hexan-3-one
PubChem CID106798827
Molecular FormulaC12H13BrF2O
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name6-bromo-1-(3,4-difluorophenyl)hexan-3-one
SMILESO=C(CCCBr)CCc1ccc(F)c(F)c1
InChIInChI=1S/C12H13BrF2O/c13-7-1-2-10(16)5-3-9-4-6-11(14)12(15)8-9/h4,6,8H,1-3,5,7H2
InChIKeyVUCKVKNFQDCXIS-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromopentyl)-1,2-difluorobenzene
CID 57182682
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1,5-bis(3,5-difluoro-4-hydroxyphenyl)pentan-3-one
CID 141151688
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
5-(3,4-difluorophenyl)pentanehydrazide
CID 116843725
N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide
CID 115168012
1-(3,4-difluorophenyl)hept-6-en-2-one
CID 114974843
1-(3,4-difluorophenyl)-6-methylheptan-2-one
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CID 86929569
1-chloro-4-(3-fluoro-4-methylphenyl)butan-2-one
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CID 114310266

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3,4-difluorophenyl)hexan-3-one?
The IUPAC name of 6-bromo-1-(3,4-difluorophenyl)hexan-3-one (CID 106798827) is 6-bromo-1-(3,4-difluorophenyl)hexan-3-one.
What is the SMILES notation for 6-bromo-1-(3,4-difluorophenyl)hexan-3-one?
The canonical SMILES for 6-bromo-1-(3,4-difluorophenyl)hexan-3-one is O=C(CCCBr)CCc1ccc(F)c(F)c1.
What is the InChIKey of 6-bromo-1-(3,4-difluorophenyl)hexan-3-one?
The InChIKey is VUCKVKNFQDCXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c13-7-1-2-10(16)5-3-9-4-6-11(14)12(15)8-9/h4,6,8H,1-3,5,7H2.
What are the key properties of 6-bromo-1-(3,4-difluorophenyl)hexan-3-one?
6-bromo-1-(3,4-difluorophenyl)hexan-3-one has a molecular weight of 291.13 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(3,4-difluorophenyl)hexan-3-one is sourced from PubChem (CID 106798827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).