1-(difluoromethyl)-1-propylurea

C5H10F2N2O — CID 87440781

IUPAC1-(difluoromethyl)-1-propylurea
SMILESCCCN(C(N)=O)C(F)F
InChIInChI=1S/C5H10F2N2O/c1-2-3-9(4(6)7)5(8)10/h4H,2-3H2,1H3,(H2,8,10)
InChIKeyULKYYKCTDBYRND-UHFFFAOYSA-N
MW152.14 g/mol
LogP1.00
Rot. Bonds3

About 1-(difluoromethyl)-1-propylurea

1-(difluoromethyl)-1-propylurea (PubChem CID 87440781) has the molecular formula C5H10F2N2O and a molecular weight of 152.14 g/mol. Its IUPAC name is 1-(difluoromethyl)-1-propylurea.

Molecular Properties

Compound Name1-(difluoromethyl)-1-propylurea
PubChem CID87440781
Molecular FormulaC5H10F2N2O
Molecular Weight152.14 g/mol
Exact Mass152.08
IUPAC Name1-(difluoromethyl)-1-propylurea
SMILESCCCN(C(N)=O)C(F)F
InChIInChI=1S/C5H10F2N2O/c1-2-3-9(4(6)7)5(8)10/h4H,2-3H2,1H3,(H2,8,10)
InChIKeyULKYYKCTDBYRND-UHFFFAOYSA-N
XLogP1.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.14
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-1-propylurea?
The IUPAC name of 1-(difluoromethyl)-1-propylurea (CID 87440781) is 1-(difluoromethyl)-1-propylurea.
What is the SMILES notation for 1-(difluoromethyl)-1-propylurea?
The canonical SMILES for 1-(difluoromethyl)-1-propylurea is CCCN(C(N)=O)C(F)F.
What is the InChIKey of 1-(difluoromethyl)-1-propylurea?
The InChIKey is ULKYYKCTDBYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2N2O/c1-2-3-9(4(6)7)5(8)10/h4H,2-3H2,1H3,(H2,8,10).
What are the key properties of 1-(difluoromethyl)-1-propylurea?
1-(difluoromethyl)-1-propylurea has a molecular weight of 152.14 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-1-propylurea is sourced from PubChem (CID 87440781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).