1-(2,2-difluoroethyl)-3-prop-2-ynylurea

C6H8F2N2O — CID 126992022

IUPAC1-(2,2-difluoroethyl)-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCC(F)F
InChIInChI=1S/C6H8F2N2O/c1-2-3-9-6(11)10-4-5(7)8/h1,5H,3-4H2,(H2,9,10,11)
InChIKeyDUQZFUSZPJBMON-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.18
Rot. Bonds3

About 1-(2,2-difluoroethyl)-3-prop-2-ynylurea

1-(2,2-difluoroethyl)-3-prop-2-ynylurea (PubChem CID 126992022) has the molecular formula C6H8F2N2O and a molecular weight of 162.14 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-prop-2-ynylurea
PubChem CID126992022
Molecular FormulaC6H8F2N2O
Molecular Weight162.14 g/mol
Exact Mass162.06
IUPAC Name1-(2,2-difluoroethyl)-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCC(F)F
InChIInChI=1S/C6H8F2N2O/c1-2-3-9-6(11)10-4-5(7)8/h1,5H,3-4H2,(H2,9,10,11)
InChIKeyDUQZFUSZPJBMON-UHFFFAOYSA-N
XLogP0.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis(2,3,3-trifluoropropyl)urea
CID 22005457
1-Butyl-3-(trifluoromethyl)urea
CID 53881696
1-Ethyl-3-(2,2,2-trifluoroethyl)urea
CID 54139920
1-(2,2-Difluoroethyl)-3-ethylurea
CID 54143786
1-Propyl-3-(2,2,2-trifluoroethyl)urea
CID 54195899
1-Propan-2-yl-3-(1,1,1-trifluoropropan-2-yl)urea
CID 57846568
4,4,4-Trifluorobutylurea
CID 79037549
1-(Difluoromethyl)-3-ethyl-1-methylurea
CID 87181852
1-(Difluoromethyl)-3-ethylurea
CID 87182258
3-Ethyl-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 87182338
1,3-Diethyl-1-(trifluoromethyl)urea
CID 87182345
3-Ethyl-1-methyl-1-(trifluoromethyl)urea
CID 87182364

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-prop-2-ynylurea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-prop-2-ynylurea (CID 126992022) is 1-(2,2-difluoroethyl)-3-prop-2-ynylurea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-prop-2-ynylurea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-prop-2-ynylurea is C#CCNC(=O)NCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-prop-2-ynylurea?
The InChIKey is DUQZFUSZPJBMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2O/c1-2-3-9-6(11)10-4-5(7)8/h1,5H,3-4H2,(H2,9,10,11).
What are the key properties of 1-(2,2-difluoroethyl)-3-prop-2-ynylurea?
1-(2,2-difluoroethyl)-3-prop-2-ynylurea has a molecular weight of 162.14 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-prop-2-ynylurea is sourced from PubChem (CID 126992022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).