1-(2-methylpropyl)-1-(trifluoromethyl)urea

C6H11F3N2O — CID 174530878

IUPAC1-(2-methylpropyl)-1-(trifluoromethyl)urea
SMILESCC(C)CN(C(N)=O)C(F)(F)F
InChIInChI=1S/C6H11F3N2O/c1-4(2)3-11(5(10)12)6(7,8)9/h4H,3H2,1-2H3,(H2,10,12)
InChIKeyJTSRZDZYIQFYQU-UHFFFAOYSA-N
MW184.16 g/mol
LogP1.54
Rot. Bonds2

About 1-(2-methylpropyl)-1-(trifluoromethyl)urea

1-(2-methylpropyl)-1-(trifluoromethyl)urea (PubChem CID 174530878) has the molecular formula C6H11F3N2O and a molecular weight of 184.16 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1-(trifluoromethyl)urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-1-(trifluoromethyl)urea
PubChem CID174530878
Molecular FormulaC6H11F3N2O
Molecular Weight184.16 g/mol
Exact Mass184.08
IUPAC Name1-(2-methylpropyl)-1-(trifluoromethyl)urea
SMILESCC(C)CN(C(N)=O)C(F)(F)F
InChIInChI=1S/C6H11F3N2O/c1-4(2)3-11(5(10)12)6(7,8)9/h4H,3H2,1-2H3,(H2,10,12)
InChIKeyJTSRZDZYIQFYQU-UHFFFAOYSA-N
XLogP1.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115575963
1-Butyl-1-(trifluoromethyl)urea
CID 21511699
1-Methyl-1-(2,2,2-trifluoroethyl)urea
CID 60892728
1-Ethyl-1-(2,2,2-trifluoroethyl)urea
CID 61604679
1-(Difluoromethyl)-1-ethylurea
CID 87181884
1-Ethyl-1-(trifluoromethyl)urea
CID 87182108
1-(Difluoromethyl)-1-propylurea
CID 87440781
1-Propyl-1-(trifluoromethyl)urea
CID 87440798
1-Butan-2-yl-1-(difluoromethyl)urea
CID 87440991
1-Butan-2-yl-1-(trifluoromethyl)urea
CID 87440995
1-Butyl-1-(difluoromethyl)urea
CID 87441129
1-Tert-butyl-1-(difluoromethyl)urea
CID 87441844

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1-(trifluoromethyl)urea?
The IUPAC name of 1-(2-methylpropyl)-1-(trifluoromethyl)urea (CID 174530878) is 1-(2-methylpropyl)-1-(trifluoromethyl)urea.
What is the SMILES notation for 1-(2-methylpropyl)-1-(trifluoromethyl)urea?
The canonical SMILES for 1-(2-methylpropyl)-1-(trifluoromethyl)urea is CC(C)CN(C(N)=O)C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-1-(trifluoromethyl)urea?
The InChIKey is JTSRZDZYIQFYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2O/c1-4(2)3-11(5(10)12)6(7,8)9/h4H,3H2,1-2H3,(H2,10,12).
What are the key properties of 1-(2-methylpropyl)-1-(trifluoromethyl)urea?
1-(2-methylpropyl)-1-(trifluoromethyl)urea has a molecular weight of 184.16 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1-(trifluoromethyl)urea is sourced from PubChem (CID 174530878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).