(4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid

C8H13F2NO3 — CID 70819108

IUPAC(4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid
SMILESO=C(O)N(CO)C1CCC(F)(F)CC1
InChIInChI=1S/C8H13F2NO3/c9-8(10)3-1-6(2-4-8)11(5-12)7(13)14/h6,12H,1-5H2,(H,13,14)
InChIKeyZUEKBALZAOVBIM-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.49
Rot. Bonds2

About (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid

(4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid (PubChem CID 70819108) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid
PubChem CID70819108
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name(4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid
SMILESO=C(O)N(CO)C1CCC(F)(F)CC1
InChIInChI=1S/C8H13F2NO3/c9-8(10)3-1-6(2-4-8)11(5-12)7(13)14/h6,12H,1-5H2,(H,13,14)
InChIKeyZUEKBALZAOVBIM-UHFFFAOYSA-N
XLogP1.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid?
The IUPAC name of (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid (CID 70819108) is (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid.
What is the SMILES notation for (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid?
The canonical SMILES for (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid is O=C(O)N(CO)C1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid?
The InChIKey is ZUEKBALZAOVBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c9-8(10)3-1-6(2-4-8)11(5-12)7(13)14/h6,12H,1-5H2,(H,13,14).
What are the key properties of (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid?
(4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid has a molecular weight of 209.19 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-(hydroxymethyl)carbamic acid is sourced from PubChem (CID 70819108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).