[2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid

C13H17F2NO3 — CID 66980582

IUPAC[2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(C)(NC(=O)O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO3/c1-12(2,3)13(4,16-11(17)18)19-10-6-8(14)5-9(15)7-10/h5-7,16H,1-4H3,(H,17,18)
InChIKeyCDBODYRSZUHVEA-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.37
Rot. Bonds3

About [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid

[2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 66980582) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID66980582
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name[2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(C)(NC(=O)O)Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO3/c1-12(2,3)13(4,16-11(17)18)19-10-6-8(14)5-9(15)7-10/h5-7,16H,1-4H3,(H,17,18)
InChIKeyCDBODYRSZUHVEA-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.37
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 [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid (CID 66980582) is [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(C)(NC(=O)O)Oc1cc(F)cc(F)c1.
What is the InChIKey of [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is CDBODYRSZUHVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-12(2,3)13(4,16-11(17)18)19-10-6-8(14)5-9(15)7-10/h5-7,16H,1-4H3,(H,17,18).
What are the key properties of [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid?
[2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 273.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66980582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).