1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea

C11H21F3N2O — CID 78858199

IUPAC1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCCCC(CC)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-3-5-6-9(4-2)7-15-10(17)16-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyJEEHMJZXTKUTQK-UHFFFAOYSA-N
MW254.30 g/mol
LogP3.06
Rot. Bonds7

About 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 78858199) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID78858199
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCCCC(CC)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-3-5-6-9(4-2)7-15-10(17)16-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyJEEHMJZXTKUTQK-UHFFFAOYSA-N
XLogP3.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,2-difluoroethyl)-3-methylpiperidine-1-carboxamide
CID 84595795
N-Methyl-N-(9-methyldecyl) urea (1)
CID 91937239
1-(2-Fluoroethyl)-3-(4-methylcyclohexyl)urea
CID 276745
N-(2-Ethylhexyl)urea
CID 533894
1-(4-Ethylcyclohexyl)-3-(2-fluoroethyl)urea
CID 278333
3-[4-(Difluoromethyl)cyclohexyl]-1,1-dimethylurea
CID 126794515
[3-(Trifluoromethyl)cyclohexyl]methylurea
CID 132299385
1-[(2,2-difluoro-3,3-dimethylcyclopropyl)methyl]-3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methyl]urea
CID 136583724
1-[[(1R)-2,2-difluorocyclopentyl]methyl]-3-propan-2-ylurea
CID 164639619
(3R)-N-methyl-3-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 164640837
1-Octyl-3-(trifluoromethyl)urea
CID 21511685
1-Decyl-3-(trifluoromethyl)urea
CID 21511697

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea (CID 78858199) is 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea is CCCCC(CC)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is JEEHMJZXTKUTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-3-5-6-9(4-2)7-15-10(17)16-8-11(12,13)14/h9H,3-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 254.30 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 78858199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).