1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea

C6H12F3N3O — CID 90317695

IUPAC1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)NNC(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O/c1-4(2)11-12-5(13)10-3-6(7,8)9/h4,11H,3H2,1-2H3,(H2,10,12,13)
InChIKeyLOYNMZRRCGDSEP-UHFFFAOYSA-N
MW199.18 g/mol
LogP0.76
Rot. Bonds3

About 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea

1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 90317695) has the molecular formula C6H12F3N3O and a molecular weight of 199.18 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea
PubChem CID90317695
Molecular FormulaC6H12F3N3O
Molecular Weight199.18 g/mol
Exact Mass199.09
IUPAC Name1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)NNC(=O)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O/c1-4(2)11-12-5(13)10-3-6(7,8)9/h4,11H,3H2,1-2H3,(H2,10,12,13)
InChIKeyLOYNMZRRCGDSEP-UHFFFAOYSA-N
XLogP0.76
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(propan-2-ylamino)urea
CID 54144387
1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea
CID 115629640
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
3-methyl-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 81072308
3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide
CID 104581253
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
1-(2-piperidin-1-ylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 113225924
N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
1-(4-methoxybutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115601463
1-tert-butyl-3-(propan-2-ylamino)urea
CID 21186040
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 111430125

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea (CID 90317695) is 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea is CC(C)NNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LOYNMZRRCGDSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O/c1-4(2)11-12-5(13)10-3-6(7,8)9/h4,11H,3H2,1-2H3,(H2,10,12,13).
What are the key properties of 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea?
1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 199.18 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90317695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).