1-amino-3-(1,2,2-trifluoroethyl)urea

C3H6F3N3O — CID 87278645

IUPAC1-amino-3-(1,2,2-trifluoroethyl)urea
SMILESNNC(=O)NC(F)C(F)F
InChIInChI=1S/C3H6F3N3O/c4-1(5)2(6)8-3(10)9-7/h1-2H,7H2,(H2,8,9,10)
InChIKeyMQCKSURUHQHHLU-UHFFFAOYSA-N
MW157.10 g/mol
LogP-0.28
Rot. Bonds2

About 1-amino-3-(1,2,2-trifluoroethyl)urea

1-amino-3-(1,2,2-trifluoroethyl)urea (PubChem CID 87278645) has the molecular formula C3H6F3N3O and a molecular weight of 157.10 g/mol. Its IUPAC name is 1-amino-3-(1,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-amino-3-(1,2,2-trifluoroethyl)urea
PubChem CID87278645
Molecular FormulaC3H6F3N3O
Molecular Weight157.10 g/mol
Exact Mass157.05
IUPAC Name1-amino-3-(1,2,2-trifluoroethyl)urea
SMILESNNC(=O)NC(F)C(F)F
InChIInChI=1S/C3H6F3N3O/c4-1(5)2(6)8-3(10)9-7/h1-2H,7H2,(H2,8,9,10)
InChIKeyMQCKSURUHQHHLU-UHFFFAOYSA-N
XLogP-0.28
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.10
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1,2,2-trifluoroethyl)urea?
The IUPAC name of 1-amino-3-(1,2,2-trifluoroethyl)urea (CID 87278645) is 1-amino-3-(1,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-amino-3-(1,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-amino-3-(1,2,2-trifluoroethyl)urea is NNC(=O)NC(F)C(F)F.
What is the InChIKey of 1-amino-3-(1,2,2-trifluoroethyl)urea?
The InChIKey is MQCKSURUHQHHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6F3N3O/c4-1(5)2(6)8-3(10)9-7/h1-2H,7H2,(H2,8,9,10).
What are the key properties of 1-amino-3-(1,2,2-trifluoroethyl)urea?
1-amino-3-(1,2,2-trifluoroethyl)urea has a molecular weight of 157.10 g/mol, XLogP of -0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,2,2-trifluoroethyl)urea is sourced from PubChem (CID 87278645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).