(2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid

C9H14BrF2NO2 — CID 68773774

IUPAC(2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid
SMILESO=C(O)N(CC(F)(F)Br)C1CCCCC1
InChIInChI=1S/C9H14BrF2NO2/c10-9(11,12)6-13(8(14)15)7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15)
InChIKeyGBIASEWSOWUAPI-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.29
Rot. Bonds3

About (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid

(2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid (PubChem CID 68773774) has the molecular formula C9H14BrF2NO2 and a molecular weight of 286.12 g/mol. Its IUPAC name is (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid.

Molecular Properties

Compound Name(2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid
PubChem CID68773774
Molecular FormulaC9H14BrF2NO2
Molecular Weight286.12 g/mol
Exact Mass285.02
IUPAC Name(2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid
SMILESO=C(O)N(CC(F)(F)Br)C1CCCCC1
InChIInChI=1S/C9H14BrF2NO2/c10-9(11,12)6-13(8(14)15)7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15)
InChIKeyGBIASEWSOWUAPI-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid?
The IUPAC name of (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid (CID 68773774) is (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid.
What is the SMILES notation for (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid?
The canonical SMILES for (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid is O=C(O)N(CC(F)(F)Br)C1CCCCC1.
What is the InChIKey of (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid?
The InChIKey is GBIASEWSOWUAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO2/c10-9(11,12)6-13(8(14)15)7-4-2-1-3-5-7/h7H,1-6H2,(H,14,15).
What are the key properties of (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid?
(2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid has a molecular weight of 286.12 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-2,2-difluoroethyl)-cyclohexylcarbamic acid is sourced from PubChem (CID 68773774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).