1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

C10H19F3N2O3 — CID 86992988

IUPAC1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESCOCC(C)NC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C10H19F3N2O3/c1-8(6-17-2)15-9(16)14-4-3-5-18-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyAKAXHPWCWLFECD-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.29
Rot. Bonds8

About 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea

1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (PubChem CID 86992988) has the molecular formula C10H19F3N2O3 and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
PubChem CID86992988
Molecular FormulaC10H19F3N2O3
Molecular Weight272.27 g/mol
Exact Mass272.13
IUPAC Name1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
SMILESCOCC(C)NC(=O)NCCCOCC(F)(F)F
InChIInChI=1S/C10H19F3N2O3/c1-8(6-17-2)15-9(16)14-4-3-5-18-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyAKAXHPWCWLFECD-UHFFFAOYSA-N
XLogP1.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-2-(difluoromethyl)cyclopropyl]-3-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]urea
CID 164632640
ethane;N-(2-methylpropyl)-3-(trifluoromethyl)morpholine-4-carboxamide
CID 164555235
N-(2-methylpropyl)-3-(trifluoromethyl)morpholine-4-carboxamide
CID 164555236
1-Ethyl-3-[3,3,3-trifluoro-2-[3-methoxypropyl(methyl)amino]propyl]urea
CID 167047183
(3S)-N-propan-2-yl-3-(trifluoromethyl)morpholine-4-carboxamide
CID 167135163
N-[(2R)-butan-2-yl]-3-(difluoromethoxy)azetidine-1-carboxamide
CID 167135214
(3R)-N-propan-2-yl-3-(trifluoromethyl)morpholine-4-carboxamide
CID 167135216
[2-Fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]propyl]urea
CID 169214945
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-(2-methoxyethyl)urea
CID 1936130
1-(3-Methoxypropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 86992730
1-(2-Ethoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87003576
1-(2-Ethoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea
CID 87003640

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea (CID 86992988) is 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is COCC(C)NC(=O)NCCCOCC(F)(F)F.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
The InChIKey is AKAXHPWCWLFECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O3/c1-8(6-17-2)15-9(16)14-4-3-5-18-7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea?
1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea has a molecular weight of 272.27 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]urea is sourced from PubChem (CID 86992988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).