(E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one

C10H16F3NO — CID 2303873

IUPAC(E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESCC(C)N(/C=C/C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C10H16F3NO/c1-7(2)14(8(3)4)6-5-9(15)10(11,12)13/h5-8H,1-4H3/b6-5+
InChIKeyXFISMIXAIHTZNT-AATRIKPKSA-N
MW223.24 g/mol
LogP2.75
Rot. Bonds4

About (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one

(E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 2303873) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
PubChem CID2303873
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name(E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESCC(C)N(/C=C/C(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C10H16F3NO/c1-7(2)14(8(3)4)6-5-9(15)10(11,12)13/h5-8H,1-4H3/b6-5+
InChIKeyXFISMIXAIHTZNT-AATRIKPKSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2063589
(3E)-4-(dimethylamino)-1,1,1-trifluoro-3-buten-2-one
CID 2779437
4-Diethylamino-1,1,1-trifluorobut-3-en-2-one
CID 5702851
(3Z)-4-(dimethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2303874
4-(Diethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 2736882
1-(1,1,1-Trifluoro-2-methylpropan-2-yl)pyridin-4-one
CID 90423696
1-(1,1,3-Trifluoro-2-methylpropan-2-yl)pyridin-4-one
CID 90423698
1-(3,3,3-Trifluoropropyl)pyridin-4-one
CID 116622316
(E)-4-(3,3-difluoropyrrolidin-1-yl)but-3-en-2-one;ethane
CID 163269527
4-[Di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
CID 4548509
(E)-4-(diethylamino)-1,1-difluorobut-3-en-2-one
CID 23236648
(3Z)-4-(diethylamino)-1,1,1-trifluorobut-3-en-2-one
CID 44717696

Frequently Asked Questions

What is the IUPAC name of (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one (CID 2303873) is (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one is CC(C)N(/C=C/C(=O)C(F)(F)F)C(C)C.
What is the InChIKey of (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is XFISMIXAIHTZNT-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-7(2)14(8(3)4)6-5-9(15)10(11,12)13/h5-8H,1-4H3/b6-5+.
What are the key properties of (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
(E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 223.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[di(propan-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 2303873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).