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

C10H14F6N2O5S2 — CID 58195757

IUPAC1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H14F6N2O5S2/c1-3-4-17-8(19)18-6(2)5-7(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h3,6-7H,1,4-5H2,2H3,(H2,17,18,19)
InChIKeyUFZPBHNEAOFHME-UHFFFAOYSA-N
MW420.35 g/mol
LogP1.45
Rot. Bonds7

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

1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea (PubChem CID 58195757) has the molecular formula C10H14F6N2O5S2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea
PubChem CID58195757
Molecular FormulaC10H14F6N2O5S2
Molecular Weight420.35 g/mol
Exact Mass420.02
IUPAC Name1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H14F6N2O5S2/c1-3-4-17-8(19)18-6(2)5-7(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h3,6-7H,1,4-5H2,2H3,(H2,17,18,19)
InChIKeyUFZPBHNEAOFHME-UHFFFAOYSA-N
XLogP1.45
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
1-prop-2-enyl-3-(2,2,2-trifluoroethyl)urea
CID 115575971
hydron;1-(2-methylpropyl)-3-prop-2-enylurea
CID 174433469
2-(prop-2-enylcarbamoylamino)propanediamide
CID 36507216
2,2,2-trifluoro-N-(prop-2-enylcarbamoyl)acetamide
CID 71671954
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
CID 2025662
2-[4-(prop-2-enylcarbamoylamino)anilino]-N-(2,2,2-trifluoroethyl)propanamide
CID 86919769
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
1-(2,2-difluoroethyl)-3-prop-2-enylurea;hydrochloride
CID 131224415

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea (CID 58195757) is 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea is C=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-prop-2-enylurea?
The InChIKey is UFZPBHNEAOFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6N2O5S2/c1-3-4-17-8(19)18-6(2)5-7(24(20,21)9(11,12)13)25(22,23)10(14,15)16/h3,6-7H,1,4-5H2,2H3,(H2,17,18,19).
What are the key properties of 1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea?
1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea has a molecular weight of 420.35 g/mol, XLogP of 1.45, 7 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-prop-2-enylurea is sourced from PubChem (CID 58195757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).