N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide

C9H11F6NO5S2 — CID 89253772

IUPACN-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F6NO5S2/c1-3-6(17)16-5(2)4-7(22(18,19)8(10,11)12)23(20,21)9(13,14)15/h3,5,7H,1,4H2,2H3,(H,16,17)
InChIKeyRYAZUVPKPQFQOF-UHFFFAOYSA-N
MW391.31 g/mol
LogP1.26
Rot. Bonds6

About N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide

N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide (PubChem CID 89253772) has the molecular formula C9H11F6NO5S2 and a molecular weight of 391.31 g/mol. Its IUPAC name is N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide
PubChem CID89253772
Molecular FormulaC9H11F6NO5S2
Molecular Weight391.31 g/mol
Exact Mass391.00
IUPAC NameN-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F6NO5S2/c1-3-6(17)16-5(2)4-7(22(18,19)8(10,11)12)23(20,21)9(13,14)15/h3,5,7H,1,4H2,2H3,(H,16,17)
InChIKeyRYAZUVPKPQFQOF-UHFFFAOYSA-N
XLogP1.26
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]-3-prop-2-enylurea
CID 58195757
N-[(2S)-1-sulfamoylpropan-2-yl]prop-2-enamide
CID 167837204
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
N-(4-amino-4-ethylhexan-2-yl)prop-2-enamide
CID 88844462
N-(1-aminopropan-2-yl)prop-2-enamide;hydrobromide
CID 175039134
N-[(2S)-1-methoxypropan-2-yl]prop-2-enamide
CID 118137430
2-[4,4-bis(trifluoromethylsulfonyl)butan-2-yloxycarbonyloxy]ethyl prop-2-enoate
CID 58193518
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
methyl 3-(prop-2-enoylamino)butanoate
CID 139498956
N,N'-bis[2-(prop-2-enoylamino)propyl]butanediamide
CID 101217114
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905

Frequently Asked Questions

What is the IUPAC name of N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide?
The IUPAC name of N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide (CID 89253772) is N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide?
The canonical SMILES for N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide is C=CC(=O)NC(C)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide?
The InChIKey is RYAZUVPKPQFQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO5S2/c1-3-6(17)16-5(2)4-7(22(18,19)8(10,11)12)23(20,21)9(13,14)15/h3,5,7H,1,4H2,2H3,(H,16,17).
What are the key properties of N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide?
N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide has a molecular weight of 391.31 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-bis(trifluoromethylsulfonyl)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 89253772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).