1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea

C12H15F3N2O3 — CID 115752914

IUPAC1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)CONC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O3/c1-8(2)7-19-17-11(18)16-9-3-5-10(6-4-9)20-12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyBJRVVHNXDORQDK-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.29
Rot. Bonds5

About 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea

1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115752914) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115752914
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)CONC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2O3/c1-8(2)7-19-17-11(18)16-9-3-5-10(6-4-9)20-12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyBJRVVHNXDORQDK-UHFFFAOYSA-N
XLogP3.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(4-cyanophenyl)-3-(2-methylpropoxy)urea
CID 112703498
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
4-amino-2-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 80542337
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3720733

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea (CID 115752914) is 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)CONC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is BJRVVHNXDORQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-8(2)7-19-17-11(18)16-9-3-5-10(6-4-9)20-12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 292.26 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115752914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).