1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone

C14H17F3N2O — CID 142081752

IUPAC1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone
SMILESC=C1/C=C(N)\C=C/CC2CC1CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C14H17F3N2O/c1-9-5-12(18)4-2-3-10-6-11(9)8-19(7-10)13(20)14(15,16)17/h2,4-5,10-11H,1,3,6-8,18H2/b4-2-,12-5+
InChIKeyBSNQSOZJLYXSJT-JWSHCYFASA-N
MW286.30 g/mol
LogP2.37
Rot. Bonds

About 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone

1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone (PubChem CID 142081752) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone
PubChem CID142081752
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone
SMILESC=C1/C=C(N)\C=C/CC2CC1CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C14H17F3N2O/c1-9-5-12(18)4-2-3-10-6-11(9)8-19(7-10)13(20)14(15,16)17/h2,4-5,10-11H,1,3,6-8,18H2/b4-2-,12-5+
InChIKeyBSNQSOZJLYXSJT-JWSHCYFASA-N
XLogP2.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone (CID 142081752) is 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone is C=C1/C=C(N)\C=C/CC2CC1CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone?
The InChIKey is BSNQSOZJLYXSJT-JWSHCYFASA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-9-5-12(18)4-2-3-10-6-11(9)8-19(7-10)13(20)14(15,16)17/h2,4-5,10-11H,1,3,6-8,18H2/b4-2-,12-5+.
What are the key properties of 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone?
1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone has a molecular weight of 286.30 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-4-amino-2-methylidene-10-azabicyclo[6.3.1]dodeca-3,5-dien-10-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 142081752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).