1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea

C9H17F3N2O — CID 115591400

IUPAC1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(NC(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C9H17F3N2O/c1-4-7(6(2)3)14-8(15)13-5-9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,14,15)
InChIKeyHKGXGOBIGUAHRH-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.28
Rot. Bonds4

About 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea

1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115591400) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115591400
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(NC(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C9H17F3N2O/c1-4-7(6(2)3)14-8(15)13-5-9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,14,15)
InChIKeyHKGXGOBIGUAHRH-UHFFFAOYSA-N
XLogP2.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methylpentan-2-ylurea
CID 20317153
N-[1,1-bis(trifluoromethyl)propyl]-N'-(sec-butyl)urea
CID 2836461
1-Propan-2-yl-3-[3-(trifluoromethyl)cyclobutyl]urea
CID 132292235
1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-propan-2-ylurea
CID 164639619
1-(2-Chloroethyl)-3-(1,1,1-trifluoro-4-methylpentan-2-yl)urea
CID 54561152
5-Methyl-4-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,3-diazinan-2-one
CID 67976490
1-Methyl-3-(3-methylcyclopentyl)-1-(2,2,2-trifluoroethyl)urea
CID 68260672
1-Tert-butyl-3-(2,2-difluoropropyl)urea
CID 87527292
1-Tert-butyl-3-(2,2-difluorobutyl)urea
CID 88582203
1-Hexan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 90348838
1-Pentan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 90348956
1-Propan-2-yl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea
CID 130894538

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 115591400) is 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea is CCC(NC(=O)NCC(F)(F)F)C(C)C.
What is the InChIKey of 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is HKGXGOBIGUAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-4-7(6(2)3)14-8(15)13-5-9(10,11)12/h6-7H,4-5H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 226.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentan-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115591400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).