2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid

C13H14BrF3O2 — CID 115514742

IUPAC2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
SMILESO=C(O)C(CCCC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C13H14BrF3O2/c14-11-5-1-3-9(8-11)7-10(12(18)19)4-2-6-13(15,16)17/h1,3,5,8,10H,2,4,6-7H2,(H,18,19)
InChIKeyDGHZZJYVAQASRA-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.43
Rot. Bonds6

About 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid

2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid (PubChem CID 115514742) has the molecular formula C13H14BrF3O2 and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
PubChem CID115514742
Molecular FormulaC13H14BrF3O2
Molecular Weight339.15 g/mol
Exact Mass338.01
IUPAC Name2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
SMILESO=C(O)C(CCCC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C13H14BrF3O2/c14-11-5-1-3-9(8-11)7-10(12(18)19)4-2-6-13(15,16)17/h1,3,5,8,10H,2,4,6-7H2,(H,18,19)
InChIKeyDGHZZJYVAQASRA-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 79418071
2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
1-(3-bromophenyl)-6,6,6-trifluorohexan-2-one
CID 115515773
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
CID 60794074
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
2-[(3-bromophenyl)methyl]-4-morpholin-4-ylbutanoic acid
CID 79417987
1-(3-bromophenyl)-6,6,6-trifluoro-2-methylhexan-2-ol
CID 116535912
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
2-[(3-bromophenyl)methyl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 53487185

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid (CID 115514742) is 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid is O=C(O)C(CCCC(F)(F)F)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid?
The InChIKey is DGHZZJYVAQASRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O2/c14-11-5-1-3-9(8-11)7-10(12(18)19)4-2-6-13(15,16)17/h1,3,5,8,10H,2,4,6-7H2,(H,18,19).
What are the key properties of 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid?
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid has a molecular weight of 339.15 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 115514742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).