3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea

C13H22F6N2O — CID 3433139

IUPAC3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H22F6N2O/c1-8(2)6-21(7-9(3)4)10(22)20-11(5,12(14,15)16)13(17,18)19/h8-9H,6-7H2,1-5H3,(H,20,22)
InChIKeyIFKMGFACGFGOKZ-UHFFFAOYSA-N
MW336.32 g/mol
LogP4.19
Rot. Bonds5

About 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea

3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea (PubChem CID 3433139) has the molecular formula C13H22F6N2O and a molecular weight of 336.32 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea
PubChem CID3433139
Molecular FormulaC13H22F6N2O
Molecular Weight336.32 g/mol
Exact Mass336.16
IUPAC Name3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea
SMILESCC(C)CN(CC(C)C)C(=O)NC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H22F6N2O/c1-8(2)6-21(7-9(3)4)10(22)20-11(5,12(14,15)16)13(17,18)19/h8-9H,6-7H2,1-5H3,(H,20,22)
InChIKeyIFKMGFACGFGOKZ-UHFFFAOYSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea with MolForge

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Related Compounds

N-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)pyrrolidine-1-carboxamide
CID 11521966
N-[1,1-bis(trifluoromethyl)propyl]-N'-(sec-butyl)urea
CID 2836461
1,1-Bis(2-methylpropyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 3812760
N-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)pyrrolidine-1-carboxamide
CID 71046487
1-Tert-butyl-3-(2,2-difluoropropyl)urea
CID 87527292
1-Tert-butyl-3-(2,2-difluorobutyl)urea
CID 88582203
N-tert-butyl-3,3-difluoropyrrolidine-1-carboxamide
CID 122269282
N-(tert-butyl)-3,3-difluoroazetidine-1-carboxamide
CID 122269479
N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrolidine-1-carboxamide
CID 123644110
4-methyl-N-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)piperazine-1-carboxamide
CID 145523163
1-[(2R)-3-methylbutan-2-yl]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)urea
CID 164555572
ethane;3,3,4,4-tetrafluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164556283

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea (CID 3433139) is 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea is CC(C)CN(CC(C)C)C(=O)NC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea?
The InChIKey is IFKMGFACGFGOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F6N2O/c1-8(2)6-21(7-9(3)4)10(22)20-11(5,12(14,15)16)13(17,18)19/h8-9H,6-7H2,1-5H3,(H,20,22).
What are the key properties of 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea?
3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea has a molecular weight of 336.32 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-1,1-bis(2-methylpropyl)urea is sourced from PubChem (CID 3433139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).