4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine

C9H17F2NO3 — CID 171646353

IUPAC4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine
SMILESCNOC.O=C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C7H10F2O2.C2H7NO/c8-7(9)3-1-5(2-4-7)6(10)11;1-3-4-2/h5H,1-4H2,(H,10,11);3H,1-2H3
InChIKeyKPAQKHXPNMBHDZ-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.66
Rot. Bonds2

About 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine

4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine (PubChem CID 171646353) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine.

Molecular Properties

Compound Name4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine
PubChem CID171646353
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Name4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine
SMILESCNOC.O=C(O)C1CCC(F)(F)CC1
InChIInChI=1S/C7H10F2O2.C2H7NO/c8-7(9)3-1-5(2-4-7)6(10)11;1-3-4-2/h5H,1-4H2,(H,10,11);3H,1-2H3
InChIKeyKPAQKHXPNMBHDZ-UHFFFAOYSA-N
XLogP1.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine?
The IUPAC name of 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine (CID 171646353) is 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine.
What is the SMILES notation for 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine?
The canonical SMILES for 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine is CNOC.O=C(O)C1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine?
The InChIKey is KPAQKHXPNMBHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2.C2H7NO/c8-7(9)3-1-5(2-4-7)6(10)11;1-3-4-2/h5H,1-4H2,(H,10,11);3H,1-2H3.
What are the key properties of 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine?
4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine has a molecular weight of 225.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorocyclohexane-1-carboxylic acid;N-methoxymethanamine is sourced from PubChem (CID 171646353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).