2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid

C15H20BrFO2 — CID 63402487

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C15H20BrFO2/c1-3-5-8-15(4-2,14(18)19)10-11-9-12(16)6-7-13(11)17/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyMBGDEVJHJUWCTH-UHFFFAOYSA-N
MW331.22 g/mol
LogP4.80
Rot. Bonds7

About 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid

2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid (PubChem CID 63402487) has the molecular formula C15H20BrFO2 and a molecular weight of 331.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
PubChem CID63402487
Molecular FormulaC15H20BrFO2
Molecular Weight331.22 g/mol
Exact Mass330.06
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C15H20BrFO2/c1-3-5-8-15(4-2,14(18)19)10-11-9-12(16)6-7-13(11)17/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeyMBGDEVJHJUWCTH-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402527
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid
CID 63402781
2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid
CID 63402696
2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid
CID 63402651
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
3-(5-bromo-2-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148148
2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid
CID 63402865
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
1-(5-bromo-2-fluorophenyl)-2-methylpentan-2-amine
CID 65020142
1-(5-bromo-2-fluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66036998
3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 146134894

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid (CID 63402487) is 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid is CCCCC(CC)(Cc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid?
The InChIKey is MBGDEVJHJUWCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFO2/c1-3-5-8-15(4-2,14(18)19)10-11-9-12(16)6-7-13(11)17/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid?
2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid has a molecular weight of 331.22 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid is sourced from PubChem (CID 63402487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).