1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid

C9H12F2O4 — CID 176916515

IUPAC1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C9H12F2O4/c10-9(11)3-1-8(2-4-9,7(14)15)5-6(12)13/h1-5H2,(H,12,13)(H,14,15)
InChIKeyHKIVYECHXBIALN-UHFFFAOYSA-N
MW222.19 g/mol
LogP1.74
Rot. Bonds3

About 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid

1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 176916515) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID176916515
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Name1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)CC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C9H12F2O4/c10-9(11)3-1-8(2-4-9,7(14)15)5-6(12)13/h1-5H2,(H,12,13)(H,14,15)
InChIKeyHKIVYECHXBIALN-UHFFFAOYSA-N
XLogP1.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 86690087
1-(carboxymethyl)cyclotridecane-1-carboxylic acid
CID 18620498
4-(carboxymethyl)thiane-4-carboxylic acid
CID 83681468
1-(carboxymethyl)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 90414341
1-(3,3,3-trifluoro-2-oxopropyl)cyclopropane-1-carboxylic acid
CID 147822752
1-[2-(bromomethyl)prop-2-enyl]cyclopropane-1-carboxylic acid
CID 129285763
3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid
CID 170909967
2-[4,4-difluoro-1-(methylaminooxy)cyclohexyl]acetic acid
CID 165457571
4,4-difluoro-1-(hydroxymethyl)-N-methylcyclohexane-1-carboxamide
CID 162592331
1-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylic acid
CID 59620516
tert-butyl 2-(1-acetyl-4,4-difluorocyclohexyl)acetate;tert-butyl 2-(1-acetyl-4-oxocyclohexyl)acetate;4,4-difluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylic acid;1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxocyclohexane-1-carboxylic acid
CID 160754945
2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)acetic acid
CID 19895197

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid (CID 176916515) is 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid is O=C(O)CC1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is HKIVYECHXBIALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O4/c10-9(11)3-1-8(2-4-9,7(14)15)5-6(12)13/h1-5H2,(H,12,13)(H,14,15).
What are the key properties of 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid?
1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 222.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 176916515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).