1,1-bis(1-fluoroethyl)-3-nitrosourea

C5H9F2N3O2 — CID 21117162

IUPAC1,1-bis(1-fluoroethyl)-3-nitrosourea
SMILESCC(F)N(C(=O)NN=O)C(C)F
InChIInChI=1S/C5H9F2N3O2/c1-3(6)10(4(2)7)5(11)8-9-12/h3-4H,1-2H3,(H,8,11,12)
InChIKeyKQPJNPUAHOOKAS-UHFFFAOYSA-N
MW181.14 g/mol
LogP1.31
Rot. Bonds3

About 1,1-bis(1-fluoroethyl)-3-nitrosourea

1,1-bis(1-fluoroethyl)-3-nitrosourea (PubChem CID 21117162) has the molecular formula C5H9F2N3O2 and a molecular weight of 181.14 g/mol. Its IUPAC name is 1,1-bis(1-fluoroethyl)-3-nitrosourea.

Molecular Properties

Compound Name1,1-bis(1-fluoroethyl)-3-nitrosourea
PubChem CID21117162
Molecular FormulaC5H9F2N3O2
Molecular Weight181.14 g/mol
Exact Mass181.07
IUPAC Name1,1-bis(1-fluoroethyl)-3-nitrosourea
SMILESCC(F)N(C(=O)NN=O)C(C)F
InChIInChI=1S/C5H9F2N3O2/c1-3(6)10(4(2)7)5(11)8-9-12/h3-4H,1-2H3,(H,8,11,12)
InChIKeyKQPJNPUAHOOKAS-UHFFFAOYSA-N
XLogP1.31
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bis-fluoroethyl nitrosourea
CID 129676782
Diethylnitrosourea
CID 54027501
N-ethyl-N-methyl-nitrosourea
CID 129667284
3-Amino-1-ethyl-1-(2,2,2-trifluoroethyl)urea
CID 61607589
CID 177571322
CID 177571322

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(1-fluoroethyl)-3-nitrosourea?
The IUPAC name of 1,1-bis(1-fluoroethyl)-3-nitrosourea (CID 21117162) is 1,1-bis(1-fluoroethyl)-3-nitrosourea.
What is the SMILES notation for 1,1-bis(1-fluoroethyl)-3-nitrosourea?
The canonical SMILES for 1,1-bis(1-fluoroethyl)-3-nitrosourea is CC(F)N(C(=O)NN=O)C(C)F.
What is the InChIKey of 1,1-bis(1-fluoroethyl)-3-nitrosourea?
The InChIKey is KQPJNPUAHOOKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2N3O2/c1-3(6)10(4(2)7)5(11)8-9-12/h3-4H,1-2H3,(H,8,11,12).
What are the key properties of 1,1-bis(1-fluoroethyl)-3-nitrosourea?
1,1-bis(1-fluoroethyl)-3-nitrosourea has a molecular weight of 181.14 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1-fluoroethyl)-3-nitrosourea is sourced from PubChem (CID 21117162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).