1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine

C11H11F6N3 — CID 175628753

IUPAC1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)CC1=CC=CC(C(F)(F)F)N1
InChIInChI=1S/C11H11F6N3/c12-10(13,14)8(19)5-6(18)4-7-2-1-3-9(20-7)11(15,16)17/h1-3,5,9,18,20H,4,19H2/b8-5?,18-6-
InChIKeyPYMWSENDKNCOAV-CZDVUIRSSA-N
MW299.22 g/mol
LogP2.78
Rot. Bonds3

About 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine

1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine (PubChem CID 175628753) has the molecular formula C11H11F6N3 and a molecular weight of 299.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine
PubChem CID175628753
Molecular FormulaC11H11F6N3
Molecular Weight299.22 g/mol
Exact Mass299.09
IUPAC Name1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)CC1=CC=CC(C(F)(F)F)N1
InChIInChI=1S/C11H11F6N3/c12-10(13,14)8(19)5-6(18)4-7-2-1-3-9(20-7)11(15,16)17/h1-3,5,9,18,20H,4,19H2/b8-5?,18-6-
InChIKeyPYMWSENDKNCOAV-CZDVUIRSSA-N
XLogP2.78
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine (CID 175628753) is 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine is [H]/N=C(\C=C(N)C(F)(F)F)CC1=CC=CC(C(F)(F)F)N1.
What is the InChIKey of 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine?
The InChIKey is PYMWSENDKNCOAV-CZDVUIRSSA-N. The full InChI is InChI=1S/C11H11F6N3/c12-10(13,14)8(19)5-6(18)4-7-2-1-3-9(20-7)11(15,16)17/h1-3,5,9,18,20H,4,19H2/b8-5?,18-6-.
What are the key properties of 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine?
1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine has a molecular weight of 299.22 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-5-[2-(trifluoromethyl)-1,2-dihydropyridin-6-yl]pent-2-en-2-amine is sourced from PubChem (CID 175628753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).