(E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one

C14H20F3NO — CID 6076988

IUPAC(E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one
SMILESCC1(C)CC2CC(C)(CN2/C=C/C(=O)C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO/c1-12(2)6-10-7-13(3,8-12)9-18(10)5-4-11(19)14(15,16)17/h4-5,10H,6-9H2,1-3H3/b5-4+
InChIKeyDJMYMRCPFDGRIE-SNAWJCMRSA-N
MW275.31 g/mol
LogP3.53
Rot. Bonds2

About (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one

(E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one (PubChem CID 6076988) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one
PubChem CID6076988
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one
SMILESCC1(C)CC2CC(C)(CN2/C=C/C(=O)C(F)(F)F)C1
InChIInChI=1S/C14H20F3NO/c1-12(2)6-10-7-13(3,8-12)9-18(10)5-4-11(19)14(15,16)17/h4-5,10H,6-9H2,1-3H3/b5-4+
InChIKeyDJMYMRCPFDGRIE-SNAWJCMRSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one (CID 6076988) is (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one is CC1(C)CC2CC(C)(CN2/C=C/C(=O)C(F)(F)F)C1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one?
The InChIKey is DJMYMRCPFDGRIE-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-12(2)6-10-7-13(3,8-12)9-18(10)5-4-11(19)14(15,16)17/h4-5,10H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one?
(E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one has a molecular weight of 275.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)but-3-en-2-one is sourced from PubChem (CID 6076988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).