3-ethyl-2,2-difluorohexanoic acid

C8H14F2O2 — CID 53443924

IUPAC3-ethyl-2,2-difluorohexanoic acid
SMILESCCCC(CC)C(F)(F)C(=O)O
InChIInChI=1S/C8H14F2O2/c1-3-5-6(4-2)8(9,10)7(11)12/h6H,3-5H2,1-2H3,(H,11,12)
InChIKeyBJILIRHCCUNXEI-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.53
Rot. Bonds5

About 3-ethyl-2,2-difluorohexanoic acid

3-ethyl-2,2-difluorohexanoic acid (PubChem CID 53443924) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is 3-ethyl-2,2-difluorohexanoic acid.

Molecular Properties

Compound Name3-ethyl-2,2-difluorohexanoic acid
PubChem CID53443924
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Name3-ethyl-2,2-difluorohexanoic acid
SMILESCCCC(CC)C(F)(F)C(=O)O
InChIInChI=1S/C8H14F2O2/c1-3-5-6(4-2)8(9,10)7(11)12/h6H,3-5H2,1-2H3,(H,11,12)
InChIKeyBJILIRHCCUNXEI-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2,2-difluoropentanoic acid
CID 53443922
2,2-di(heptan-4-yl)propanedioic acid
CID 91100527
4,8-bis(trifluoromethyl)undecan-6-one
CID 174927526
3-ethyl-2,2-difluorohexane
CID 155700319
2-(2-tert-butylpentyl)propanedioic acid
CID 175225037
2-(trifluoromethyl)pentanoic acid
CID 20539748
4-(2-fluoropropan-2-yl)heptane
CID 143311381
2-amino-3-methyl-2-(trifluoromethyl)hexanoic acid
CID 107887883
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
5-ethyl-4-propyloctan-4-amine;prop-2-enoic acid
CID 173151143
silyl 2,2,3-triethylhexanoate
CID 173470037
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-difluorohexanoic acid?
The IUPAC name of 3-ethyl-2,2-difluorohexanoic acid (CID 53443924) is 3-ethyl-2,2-difluorohexanoic acid.
What is the SMILES notation for 3-ethyl-2,2-difluorohexanoic acid?
The canonical SMILES for 3-ethyl-2,2-difluorohexanoic acid is CCCC(CC)C(F)(F)C(=O)O.
What is the InChIKey of 3-ethyl-2,2-difluorohexanoic acid?
The InChIKey is BJILIRHCCUNXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O2/c1-3-5-6(4-2)8(9,10)7(11)12/h6H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-ethyl-2,2-difluorohexanoic acid?
3-ethyl-2,2-difluorohexanoic acid has a molecular weight of 180.19 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-difluorohexanoic acid is sourced from PubChem (CID 53443924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).