2-(4,4-difluorocyclohexyl)acetic acid

C8H12F2O2 — CID 53420743

IUPAC2-(4,4-difluorocyclohexyl)acetic acid
SMILESO=C(O)CC1CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O2/c9-8(10)3-1-6(2-4-8)5-7(11)12/h6H,1-5H2,(H,11,12)
InChIKeyMQIZLGQPDADKKW-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.29
Rot. Bonds2

About 2-(4,4-difluorocyclohexyl)acetic acid

2-(4,4-difluorocyclohexyl)acetic acid (PubChem CID 53420743) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)acetic acid
PubChem CID53420743
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2-(4,4-difluorocyclohexyl)acetic acid
SMILESO=C(O)CC1CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O2/c9-8(10)3-1-6(2-4-8)5-7(11)12/h6H,1-5H2,(H,11,12)
InChIKeyMQIZLGQPDADKKW-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclohexanecarboxylic acid
CID 7413
Cyclohexaneacetic acid
CID 21363
Cyclohexanepropanoic acid
CID 69702
Cyclohexanebutanoic acid
CID 75200
Manganese(II) cyclohexanebutyrate
CID 54607730
Cyclohexanepentanoic acid
CID 94769
4,4-Difluorocyclohexanecarboxylic acid
CID 2779136
2-Methylcyclohexanecarboxylic acid
CID 85811
(1R,2S)-2-methylcyclohexane-1-carboxylic acid
CID 12610631
6-Cyclohexylhexanoic acid
CID 220013
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-methyldecanoic acid
CID 2752559
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
CID 18650021

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)acetic acid?
The IUPAC name of 2-(4,4-difluorocyclohexyl)acetic acid (CID 53420743) is 2-(4,4-difluorocyclohexyl)acetic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)acetic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)acetic acid is O=C(O)CC1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)acetic acid?
The InChIKey is MQIZLGQPDADKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c9-8(10)3-1-6(2-4-8)5-7(11)12/h6H,1-5H2,(H,11,12).
What are the key properties of 2-(4,4-difluorocyclohexyl)acetic acid?
2-(4,4-difluorocyclohexyl)acetic acid has a molecular weight of 178.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)acetic acid is sourced from PubChem (CID 53420743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).