1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea

C11H22F3N3O — CID 115583975

IUPAC1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CC(CN(C)C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-8(2)5-9(6-17(3)4)16-10(18)15-7-11(12,13)14/h8-9H,5-7H2,1-4H3,(H2,15,16,18)
InChIKeyNAXUNAHBHMKQQE-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.82
Rot. Bonds6

About 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea

1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115583975) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID115583975
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)CC(CN(C)C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-8(2)5-9(6-17(3)4)16-10(18)15-7-11(12,13)14/h8-9H,5-7H2,1-4H3,(H2,15,16,18)
InChIKeyNAXUNAHBHMKQQE-UHFFFAOYSA-N
XLogP1.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[1-(dimethylamino)-4-methylpentan-2-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

N-(2,2-difluoroethyl)-3-methylpiperidine-1-carboxamide
CID 84595795
3-[4-(Difluoromethyl)cyclohexyl]-1,1-dimethylurea
CID 126794515
1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-propan-2-ylurea
CID 164639619
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
3-(3-Ethylcyclopentyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 68260685
N-[(2S)-5,5,5-trifluoro-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 69468023
(5R)-5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazolidin-2-one
CID 71287734
1-(2,2-Difluoroethyl)-1-methyl-3-(4-methylcyclohexyl)urea
CID 88913096
1-Methyl-3-(4-methylcyclohexyl)-1-(2,2,2-trifluoroethyl)urea
CID 89616481
N-propan-2-yl-4-(trifluoromethyl)piperidine-1-carboxamide
CID 115661011
4,4-Di(propan-2-yl)-5-(trifluoromethyl)imidazolidin-2-one
CID 117693278

Frequently Asked Questions

What is the IUPAC name of 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 115583975) is 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea is CC(C)CC(CN(C)C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NAXUNAHBHMKQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-8(2)5-9(6-17(3)4)16-10(18)15-7-11(12,13)14/h8-9H,5-7H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 269.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(dimethylamino)-4-methylpentan-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115583975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).