1-(difluoromethyl)-1,3-diethylurea

C6H12F2N2O — CID 87182476

IUPAC1-(difluoromethyl)-1,3-diethylurea
SMILESCCNC(=O)N(CC)C(F)F
InChIInChI=1S/C6H12F2N2O/c1-3-9-6(11)10(4-2)5(7)8/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyPWELYVKYZHDQSS-UHFFFAOYSA-N
MW166.17 g/mol
LogP1.26
Rot. Bonds3

About 1-(difluoromethyl)-1,3-diethylurea

1-(difluoromethyl)-1,3-diethylurea (PubChem CID 87182476) has the molecular formula C6H12F2N2O and a molecular weight of 166.17 g/mol. Its IUPAC name is 1-(difluoromethyl)-1,3-diethylurea.

Molecular Properties

Compound Name1-(difluoromethyl)-1,3-diethylurea
PubChem CID87182476
Molecular FormulaC6H12F2N2O
Molecular Weight166.17 g/mol
Exact Mass166.09
IUPAC Name1-(difluoromethyl)-1,3-diethylurea
SMILESCCNC(=O)N(CC)C(F)F
InChIInChI=1S/C6H12F2N2O/c1-3-9-6(11)10(4-2)5(7)8/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyPWELYVKYZHDQSS-UHFFFAOYSA-N
XLogP1.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 51.26
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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Related Compounds

sym-Diethylurea
CID 12194
N-Ethyl-N'-methylurea
CID 206567
Urea, 1,1-dimethyl-3-ethyl-
CID 210410
1-Ethyl-1,3-dimethylurea
CID 18954292
1,3-Bis(2,2,2-trifluoroethyl)urea
CID 251729
Methyldiethylurea
CID 22263783
3-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-1,1-dimethylurea
CID 13789390
1-(2-Methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115575963
1-Methyl-3-(2,2,2-trifluoroethyl)urea
CID 251518
1-(2-Fluoroethyl)-3-methylurea
CID 258704
2,2,2-trifluoro-N-[1-(methylamino)ethyl]acetamide
CID 18187974
N,N-Diethyl-N'-(trifluoromethyl)urea
CID 21511682

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-1,3-diethylurea?
The IUPAC name of 1-(difluoromethyl)-1,3-diethylurea (CID 87182476) is 1-(difluoromethyl)-1,3-diethylurea.
What is the SMILES notation for 1-(difluoromethyl)-1,3-diethylurea?
The canonical SMILES for 1-(difluoromethyl)-1,3-diethylurea is CCNC(=O)N(CC)C(F)F.
What is the InChIKey of 1-(difluoromethyl)-1,3-diethylurea?
The InChIKey is PWELYVKYZHDQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2N2O/c1-3-9-6(11)10(4-2)5(7)8/h5H,3-4H2,1-2H3,(H,9,11).
What are the key properties of 1-(difluoromethyl)-1,3-diethylurea?
1-(difluoromethyl)-1,3-diethylurea has a molecular weight of 166.17 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-1,3-diethylurea is sourced from PubChem (CID 87182476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).