1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea

C9H14F6N2O5S2 — CID 58195669

IUPAC1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea
SMILESCCNC(=O)NC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6N2O5S2/c1-3-16-7(18)17-5(2)4-6(23(19,20)8(10,11)12)24(21,22)9(13,14)15/h5-6H,3-4H2,1-2H3,(H2,16,17,18)
InChIKeyUQGILVNZBHGZCX-UHFFFAOYSA-N
MW408.34 g/mol
LogP1.28
Rot. Bonds6

About 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea

1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea (PubChem CID 58195669) has the molecular formula C9H14F6N2O5S2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea
PubChem CID58195669
Molecular FormulaC9H14F6N2O5S2
Molecular Weight408.34 g/mol
Exact Mass408.02
IUPAC Name1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea
SMILESCCNC(=O)NC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H14F6N2O5S2/c1-3-16-7(18)17-5(2)4-6(23(19,20)8(10,11)12)24(21,22)9(13,14)15/h5-6H,3-4H2,1-2H3,(H2,16,17,18)
InChIKeyUQGILVNZBHGZCX-UHFFFAOYSA-N
XLogP1.28
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea?
The IUPAC name of 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea (CID 58195669) is 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea?
The canonical SMILES for 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea is CCNC(=O)NC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea?
The InChIKey is UQGILVNZBHGZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F6N2O5S2/c1-3-16-7(18)17-5(2)4-6(23(19,20)8(10,11)12)24(21,22)9(13,14)15/h5-6H,3-4H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea?
1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea has a molecular weight of 408.34 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-ethylurea is sourced from PubChem (CID 58195669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).