3,4-difluorohexanoic acid

C6H10F2O2 — CID 87326869

IUPAC3,4-difluorohexanoic acid
SMILESCCC(F)C(F)CC(=O)O
InChIInChI=1S/C6H10F2O2/c1-2-4(7)5(8)3-6(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyTUONXLVTMMTMLY-UHFFFAOYSA-N
MW152.14 g/mol
LogP1.55
Rot. Bonds4

About 3,4-difluorohexanoic acid

3,4-difluorohexanoic acid (PubChem CID 87326869) has the molecular formula C6H10F2O2 and a molecular weight of 152.14 g/mol. Its IUPAC name is 3,4-difluorohexanoic acid.

Molecular Properties

Compound Name3,4-difluorohexanoic acid
PubChem CID87326869
Molecular FormulaC6H10F2O2
Molecular Weight152.14 g/mol
Exact Mass152.06
IUPAC Name3,4-difluorohexanoic acid
SMILESCCC(F)C(F)CC(=O)O
InChIInChI=1S/C6H10F2O2/c1-2-4(7)5(8)3-6(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyTUONXLVTMMTMLY-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.14
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-hydroxypentanoic acid;methanol
CID 174973747
3-[ethyl(methyl)amino]pentanoic acid
CID 63067557
3,4,5-trifluorododecanoic acid
CID 174386884
1,2-difluorobutyl hydrogen carbonate
CID 87654875
3-hydroxypentanoic acid;propa-1,2-diene
CID 174838105
(2S)-2-ethylbutanedioic acid
CID 6997245
3-[2-hydroxyethyl(methyl)amino]pentanoic acid
CID 112708683
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
4,4,4-trifluoro-3-[methyl(2-methylbutyl)amino]butanoic acid
CID 63067747
5-hydroxy-3-methylheptanoic acid
CID 143025483
3-(dimethylamino)hexanoic acid
CID 64527574
3-[methyl(2-methylpropyl)amino]butanoic acid
CID 43537457

Frequently Asked Questions

What is the IUPAC name of 3,4-difluorohexanoic acid?
The IUPAC name of 3,4-difluorohexanoic acid (CID 87326869) is 3,4-difluorohexanoic acid.
What is the SMILES notation for 3,4-difluorohexanoic acid?
The canonical SMILES for 3,4-difluorohexanoic acid is CCC(F)C(F)CC(=O)O.
What is the InChIKey of 3,4-difluorohexanoic acid?
The InChIKey is TUONXLVTMMTMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O2/c1-2-4(7)5(8)3-6(9)10/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of 3,4-difluorohexanoic acid?
3,4-difluorohexanoic acid has a molecular weight of 152.14 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorohexanoic acid is sourced from PubChem (CID 87326869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).