(E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one

C7H2F11NO — CID 163789918

IUPAC(E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one
SMILESO=C(/C=C(/F)NC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H2F11NO/c8-3(1-2(20)4(9,10)11)19-5(12,6(13,14)15)7(16,17)18/h1,19H/b3-1-
InChIKeyMVTWZSMEZREVOF-IWQZZHSRSA-N
MW325.08 g/mol
LogP3.31
Rot. Bonds3

About (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one

(E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one (PubChem CID 163789918) has the molecular formula C7H2F11NO and a molecular weight of 325.08 g/mol. Its IUPAC name is (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one
PubChem CID163789918
Molecular FormulaC7H2F11NO
Molecular Weight325.08 g/mol
Exact Mass325.00
IUPAC Name(E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one
SMILESO=C(/C=C(/F)NC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H2F11NO/c8-3(1-2(20)4(9,10)11)19-5(12,6(13,14)15)7(16,17)18/h1,19H/b3-1-
InChIKeyMVTWZSMEZREVOF-IWQZZHSRSA-N
XLogP3.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-Difluoropyridin-4-ol
CID 45079677
2-Fluoro-4-hydroxy-6-(trifluoromethyl)pyridine
CID 118704284
3-(difluoromethyl)-2,6-difluoro-1H-pyridin-4-one
CID 130099621
2,3,6-trifluoro-1H-pyridin-4-one
CID 130898120

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one?
The IUPAC name of (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one (CID 163789918) is (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one is O=C(/C=C(/F)NC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one?
The InChIKey is MVTWZSMEZREVOF-IWQZZHSRSA-N. The full InChI is InChI=1S/C7H2F11NO/c8-3(1-2(20)4(9,10)11)19-5(12,6(13,14)15)7(16,17)18/h1,19H/b3-1-.
What are the key properties of (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one?
(E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one has a molecular weight of 325.08 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylamino)but-3-en-2-one is sourced from PubChem (CID 163789918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).