2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid

C15H21FO2 — CID 62738535

IUPAC2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
SMILESCCCCC(CC)(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H21FO2/c1-3-5-10-15(4-2,14(17)18)11-12-6-8-13(16)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)
InChIKeySIWCOEXOYKBSBC-UHFFFAOYSA-N
MW252.33 g/mol
LogP4.04
Rot. Bonds7

About 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid

2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid (PubChem CID 62738535) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
PubChem CID62738535
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Name2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
SMILESCCCCC(CC)(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H21FO2/c1-3-5-10-15(4-2,14(17)18)11-12-6-8-13(16)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,17,18)
InChIKeySIWCOEXOYKBSBC-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 54.04
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-(furan-2-ylmethyl)hexanoic acid
CID 62998124
2,2-dibenzyltetradecanoic acid
CID 174897332
2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402487
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
2-ethyl-2-[(2-methylphenyl)methyl]hexanoic acid
CID 63402696
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
CID 65479075

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid?
The IUPAC name of 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid (CID 62738535) is 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid is CCCCC(CC)(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid?
The InChIKey is SIWCOEXOYKBSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2/c1-3-5-10-15(4-2,14(17)18)11-12-6-8-13(16)9-7-12/h6-9H,3-5,10-11H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid?
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid has a molecular weight of 252.33 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid is sourced from PubChem (CID 62738535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).