1-amino-3-(3,3,3-trifluoropropyl)urea

C4H8F3N3O — CID 63227916

IUPAC1-amino-3-(3,3,3-trifluoropropyl)urea
SMILESNNC(=O)NCCC(F)(F)F
InChIInChI=1S/C4H8F3N3O/c5-4(6,7)1-2-9-3(11)10-8/h1-2,8H2,(H2,9,10,11)
InChIKeyMHJUQZIUEQVGQV-UHFFFAOYSA-N
MW171.12 g/mol
LogP0.11
Rot. Bonds2

About 1-amino-3-(3,3,3-trifluoropropyl)urea

1-amino-3-(3,3,3-trifluoropropyl)urea (PubChem CID 63227916) has the molecular formula C4H8F3N3O and a molecular weight of 171.12 g/mol. Its IUPAC name is 1-amino-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-amino-3-(3,3,3-trifluoropropyl)urea
PubChem CID63227916
Molecular FormulaC4H8F3N3O
Molecular Weight171.12 g/mol
Exact Mass171.06
IUPAC Name1-amino-3-(3,3,3-trifluoropropyl)urea
SMILESNNC(=O)NCCC(F)(F)F
InChIInChI=1S/C4H8F3N3O/c5-4(6,7)1-2-9-3(11)10-8/h1-2,8H2,(H2,9,10,11)
InChIKeyMHJUQZIUEQVGQV-UHFFFAOYSA-N
XLogP0.11
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.11
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-(3,3,3-trifluoropropyl)urea
CID 111474094
1-(2,2,2-trifluoroethyl)-3-(3,3,3-trifluoropropyl)urea
CID 115662977
3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 63227638
ethyl 2-(3,3,3-trifluoropropylcarbamoylamino)acetate
CID 60969883
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
2-amino-2-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 63226651
(2R)-2-amino-4-methyl-N-(3,3,3-trifluoropropyl)pentanamide
CID 104903471
1-amino-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 104882192
3-methyl-3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 64701489
2-amino-3,3-dimethyl-N-(3,3,3-trifluoropropyl)butanamide
CID 76988357
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
2,2,3,3-tetrafluoro-N-(3,3,3-trifluoropropyl)propanamide
CID 103734095

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-amino-3-(3,3,3-trifluoropropyl)urea (CID 63227916) is 1-amino-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-amino-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-amino-3-(3,3,3-trifluoropropyl)urea is NNC(=O)NCCC(F)(F)F.
What is the InChIKey of 1-amino-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is MHJUQZIUEQVGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N3O/c5-4(6,7)1-2-9-3(11)10-8/h1-2,8H2,(H2,9,10,11).
What are the key properties of 1-amino-3-(3,3,3-trifluoropropyl)urea?
1-amino-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 171.12 g/mol, XLogP of 0.11, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 63227916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).