3,3-difluorobutan-2-ylcarbamic acid

C5H9F2NO2 — CID 88688287

IUPAC3,3-difluorobutan-2-ylcarbamic acid
SMILESCC(NC(=O)O)C(C)(F)F
InChIInChI=1S/C5H9F2NO2/c1-3(5(2,6)7)8-4(9)10/h3,8H,1-2H3,(H,9,10)
InChIKeyDMUMKXKXJXHNLJ-UHFFFAOYSA-N
MW153.13 g/mol
LogP1.30
Rot. Bonds2

About 3,3-difluorobutan-2-ylcarbamic acid

3,3-difluorobutan-2-ylcarbamic acid (PubChem CID 88688287) has the molecular formula C5H9F2NO2 and a molecular weight of 153.13 g/mol. Its IUPAC name is 3,3-difluorobutan-2-ylcarbamic acid.

Molecular Properties

Compound Name3,3-difluorobutan-2-ylcarbamic acid
PubChem CID88688287
Molecular FormulaC5H9F2NO2
Molecular Weight153.13 g/mol
Exact Mass153.06
IUPAC Name3,3-difluorobutan-2-ylcarbamic acid
SMILESCC(NC(=O)O)C(C)(F)F
InChIInChI=1S/C5H9F2NO2/c1-3(5(2,6)7)8-4(9)10/h3,8H,1-2H3,(H,9,10)
InChIKeyDMUMKXKXJXHNLJ-UHFFFAOYSA-N
XLogP1.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-ylcarbamic acid?
The IUPAC name of 3,3-difluorobutan-2-ylcarbamic acid (CID 88688287) is 3,3-difluorobutan-2-ylcarbamic acid.
What is the SMILES notation for 3,3-difluorobutan-2-ylcarbamic acid?
The canonical SMILES for 3,3-difluorobutan-2-ylcarbamic acid is CC(NC(=O)O)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-ylcarbamic acid?
The InChIKey is DMUMKXKXJXHNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2/c1-3(5(2,6)7)8-4(9)10/h3,8H,1-2H3,(H,9,10).
What are the key properties of 3,3-difluorobutan-2-ylcarbamic acid?
3,3-difluorobutan-2-ylcarbamic acid has a molecular weight of 153.13 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-ylcarbamic acid is sourced from PubChem (CID 88688287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).