2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid

C15H20ClFO2 — CID 63402527

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C15H20ClFO2/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(17)9-13(11)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeySYKIAHOCWCYFEN-UHFFFAOYSA-N
MW286.77 g/mol
LogP4.69
Rot. Bonds7

About 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid

2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid (PubChem CID 63402527) has the molecular formula C15H20ClFO2 and a molecular weight of 286.77 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid
PubChem CID63402527
Molecular FormulaC15H20ClFO2
Molecular Weight286.77 g/mol
Exact Mass286.11
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C15H20ClFO2/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(17)9-13(11)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19)
InChIKeySYKIAHOCWCYFEN-UHFFFAOYSA-N
XLogP4.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402487
2-[(4-chloro-2-nitrophenyl)methyl]-2-ethylhexanoic acid
CID 63402651
2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid
CID 63402696
2-[(2-chloro-4-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974509
2-(2-chloro-4-fluorophenyl)-2-propylpentanoic acid
CID 63541856
2-[(2-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-ol
CID 66025240
CID 89130473
CID 89130473
1-(2-chloro-4-fluorophenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 66039362
5-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 64715292
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid (CID 63402527) is 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid is CCCCC(CC)(Cc1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid?
The InChIKey is SYKIAHOCWCYFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFO2/c1-3-5-8-15(4-2,14(18)19)10-11-6-7-12(17)9-13(11)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid?
2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid has a molecular weight of 286.77 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-2-ethylhexanoic acid is sourced from PubChem (CID 63402527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).