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

C9H17F3N2O — CID 103461038

IUPAC1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-4-8(2,3)5-13-7(15)14-6-9(10,11)12/h4-6H2,1-3H3,(H2,13,14,15)
InChIKeyRMWUOAVZNTVUOY-UHFFFAOYSA-N
MW226.24 g/mol
LogP2.28
Rot. Bonds4

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

1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 103461038) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID103461038
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCCC(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C9H17F3N2O/c1-4-8(2,3)5-13-7(15)14-6-9(10,11)12/h4-6H2,1-3H3,(H2,13,14,15)
InChIKeyRMWUOAVZNTVUOY-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

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Related Compounds

1-Butyl-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 78891445
1-Tert-butyl-3-(2,2-difluorobutyl)urea
CID 88582203
(4,4,4-Trifluoro-3,3-dimethylbutyl)urea
CID 89813919
1-[(2,2-Difluoro-1-methylcyclopropyl)methyl]-1,3-dimethylurea
CID 123338551
1-[(2R)-2-methylbutyl]-3-(2,2,2-trifluoroethyl)urea
CID 137434256
1-(2,2-Difluoropropyl)-3-methylurea;ethane
CID 144988710
1-(3,3-Dimethylbutan-2-yl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea;ethane
CID 177964886
1-Butyl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 2276906
1-(1,1,1-Trifluoro-3,3-dimethylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 72113769
1-(4-Methylpentyl)-3-(2,2,2-trifluoroethyl)urea
CID 78854088
1-Butyl-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 78891325
1,1-Bis(3-methylbutyl)-3-(2,2,2-trifluoroethyl)urea
CID 78891554

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea (CID 103461038) is 1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is CCC(C)(C)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is RMWUOAVZNTVUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c1-4-8(2,3)5-13-7(15)14-6-9(10,11)12/h4-6H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2,2-dimethylbutyl)-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-(2,2-dimethylbutyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 103461038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).