2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid

C11H11BrF2O2 — CID 79419133

IUPAC2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)CC(F)F
InChIInChI=1S/C11H11BrF2O2/c12-9-3-1-2-7(5-9)4-8(11(15)16)6-10(13)14/h1-3,5,8,10H,4,6H2,(H,15,16)
InChIKeyBZFFTDIDKISSMX-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.35
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid

2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid (PubChem CID 79419133) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
PubChem CID79419133
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Name2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)CC(F)F
InChIInChI=1S/C11H11BrF2O2/c12-9-3-1-2-7(5-9)4-8(11(15)16)6-10(13)14/h1-3,5,8,10H,4,6H2,(H,15,16)
InChIKeyBZFFTDIDKISSMX-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 79418071
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422063
2-[(3-bromo-5-fluorophenyl)methyl]-3-(3-methylphenyl)propanoic acid
CID 79698980
4-(3-bromophenyl)-2-fluorobutanoic acid
CID 84729589
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
2-benzyl-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 60793199
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid (CID 79419133) is 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid is O=C(O)C(Cc1cccc(Br)c1)CC(F)F.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid?
The InChIKey is BZFFTDIDKISSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c12-9-3-1-2-7(5-9)4-8(11(15)16)6-10(13)14/h1-3,5,8,10H,4,6H2,(H,15,16).
What are the key properties of 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid?
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid has a molecular weight of 293.11 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid is sourced from PubChem (CID 79419133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).