4,4-difluoro-1-methylcyclohexane-1-carboxylic acid

C8H12F2O2 — CID 53445124

IUPAC4,4-difluoro-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O2/c1-7(6(11)12)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,12)
InChIKeyBKYRECMZIBZSSR-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.29
Rot. Bonds1

About 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid

4,4-difluoro-1-methylcyclohexane-1-carboxylic acid (PubChem CID 53445124) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-methylcyclohexane-1-carboxylic acid
PubChem CID53445124
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name4,4-difluoro-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C8H12F2O2/c1-7(6(11)12)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,12)
InChIKeyBKYRECMZIBZSSR-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
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

1-Methylcyclohexanecarboxylic acid
CID 70744
4,4-Difluorocyclohexanecarboxylic acid
CID 2779136
5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic Acid
CID 2774849
1-Ethylcyclohexane-1-carboxylic acid
CID 549719
1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid
CID 10488751
1-Fluorocyclohexane-1-carboxylic acid
CID 11094762
2-(1-Methylcyclohexyl)acetic acid
CID 13697885
1-Propylcyclohexane-1-carboxylic acid
CID 21888994
4-(Trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 47003599
2-(4,4-Difluorocyclohexyl)acetic acid
CID 53420743
3,5-Bis(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 2727679
2-Cyclohexyl-2,2-difluoroacetic acid
CID 23365713

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid (CID 53445124) is 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is BKYRECMZIBZSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-7(6(11)12)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,12).
What are the key properties of 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid?
4,4-difluoro-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 178.18 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 53445124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).