1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea

C8H12F6N2O — CID 175752863

IUPAC1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
SMILESCCNC(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6N2O/c1-2-15-6(17)16-5(8(12,13)14)3-4-7(9,10)11/h5H,2-4H2,1H3,(H2,15,16,17)/t5-/m0/s1
InChIKeyNSLRUGJJGMZSDG-YFKPBYRVSA-N
MW266.19 g/mol
LogP2.58
Rot. Bonds4

About 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea (PubChem CID 175752863) has the molecular formula C8H12F6N2O and a molecular weight of 266.19 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
PubChem CID175752863
Molecular FormulaC8H12F6N2O
Molecular Weight266.19 g/mol
Exact Mass266.09
IUPAC Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea
SMILESCCNC(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H12F6N2O/c1-2-15-6(17)16-5(8(12,13)14)3-4-7(9,10)11/h5H,2-4H2,1H3,(H2,15,16,17)/t5-/m0/s1
InChIKeyNSLRUGJJGMZSDG-YFKPBYRVSA-N
XLogP2.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-Cyclohexyl-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
CID 790159
1,3-Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)urea
CID 89181140
1-Butan-2-yl-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 2836461
1-Propan-2-yl-3-[3-(trifluoromethyl)cyclobutyl]urea
CID 132292235
3-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-1,1-dimethylurea
CID 13789390
N-cyclohexyl-N'-[2,2,2-trifluoro-1-methyl-1-(trifluoromethyl)ethyl]urea
CID 17387309
1-Cyclohexyl-3-(2,2,2-trifluoroethyl)urea
CID 260200
1-Cyclobutyl-3-(trifluoromethyl)urea
CID 21511690
1-Cyclopentyl-3-(trifluoromethyl)urea
CID 21511698
1,3-Bis(2,3,3-trifluoropropyl)urea
CID 22005457
1-Butyl-3-(trifluoromethyl)urea
CID 53881696
1-Cyclohexyl-3-(trifluoromethyl)urea
CID 53933988

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea (CID 175752863) is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea is CCNC(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
The InChIKey is NSLRUGJJGMZSDG-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F6N2O/c1-2-15-6(17)16-5(8(12,13)14)3-4-7(9,10)11/h5H,2-4H2,1H3,(H2,15,16,17)/t5-/m0/s1.
What are the key properties of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea?
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea has a molecular weight of 266.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]urea is sourced from PubChem (CID 175752863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).