1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene

C11H13BrF2 — CID 116993062

IUPAC1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene
SMILESCC(C)CC(F)(F)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF2/c1-8(2)7-11(13,14)9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3
InChIKeyDORAGOWFKGZINA-UHFFFAOYSA-N
MW263.12 g/mol
LogP4.59
Rot. Bonds3

About 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene

1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene (PubChem CID 116993062) has the molecular formula C11H13BrF2 and a molecular weight of 263.12 g/mol. Its IUPAC name is 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene
PubChem CID116993062
Molecular FormulaC11H13BrF2
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene
SMILESCC(C)CC(F)(F)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF2/c1-8(2)7-11(13,14)9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3
InChIKeyDORAGOWFKGZINA-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-bromophenyl)-1,1-difluoropropan-2-amine
CID 91926944
2-amino-1-[3-(1,1-difluoro-3-methylbutyl)phenyl]ethanol
CID 116993040
[1-[3-(1,1-difluoro-3-methylbutyl)phenyl]cyclopropyl]methanamine
CID 116993044
(2R)-2-(3-bromophenyl)-2-fluoropropan-1-ol
CID 142383072
3-(3-bromophenyl)-3-methylbutan-2-amine
CID 83693037
1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid
CID 67025456
N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
CID 104893366
2-(3-bromophenyl)-6-methylheptan-2-amine
CID 83158078
3-(3-bromophenyl)-5-ethylheptan-3-ol
CID 114079223
1-(3-bromophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62787446
3-(3-bromophenyl)pentan-3-ol
CID 57443482
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene?
The IUPAC name of 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene (CID 116993062) is 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene.
What is the SMILES notation for 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene?
The canonical SMILES for 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene is CC(C)CC(F)(F)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene?
The InChIKey is DORAGOWFKGZINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2/c1-8(2)7-11(13,14)9-4-3-5-10(12)6-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene?
1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene has a molecular weight of 263.12 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene is sourced from PubChem (CID 116993062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).