[1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid

C12H21F2NO2 — CID 67126818

IUPAC[1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO2/c1-11(2,3)9(15-10(16)17)8-4-6-12(13,14)7-5-8/h8-9,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyKRUMLKXCBQVNCV-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.49
Rot. Bonds2

About [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid

[1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid (PubChem CID 67126818) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid
PubChem CID67126818
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name[1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C12H21F2NO2/c1-11(2,3)9(15-10(16)17)8-4-6-12(13,14)7-5-8/h8-9,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyKRUMLKXCBQVNCV-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid (CID 67126818) is [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid?
The InChIKey is KRUMLKXCBQVNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-11(2,3)9(15-10(16)17)8-4-6-12(13,14)7-5-8/h8-9,15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid?
[1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid has a molecular weight of 249.30 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4-difluorocyclohexyl)-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 67126818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).