(E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine

C13H21F2N3 — CID 143448670

IUPAC(E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine
SMILESCC(/C=C/NN(C)C)NCC1CC=C(F)C=C1F
InChIInChI=1S/C13H21F2N3/c1-10(6-7-17-18(2)3)16-9-11-4-5-12(14)8-13(11)15/h5-8,10-11,16-17H,4,9H2,1-3H3/b7-6+
InChIKeyZAERMWHNJSEFHF-VOTSOKGWSA-N
MW257.33 g/mol
LogP2.27
Rot. Bonds6

About (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine

(E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine (PubChem CID 143448670) has the molecular formula C13H21F2N3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine
PubChem CID143448670
Molecular FormulaC13H21F2N3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine
SMILESCC(/C=C/NN(C)C)NCC1CC=C(F)C=C1F
InChIInChI=1S/C13H21F2N3/c1-10(6-7-17-18(2)3)16-9-11-4-5-12(14)8-13(11)15/h5-8,10-11,16-17H,4,9H2,1-3H3/b7-6+
InChIKeyZAERMWHNJSEFHF-VOTSOKGWSA-N
XLogP2.27
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E,4R)-4-[(2R)-1,1-difluoropropan-2-yl]-N-ethenyl-N'-propan-2-ylpent-2-ene-1,5-diamine
CID 132156121
2-(3,4-Difluoro-1-methylcyclohexa-2,4-dien-1-yl)-1,3-dihydropyrazole
CID 163741734
N-methyl-3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2,3-dihydroazepin-1-amine
CID 169985436

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine?
The IUPAC name of (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine (CID 143448670) is (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine.
What is the SMILES notation for (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine?
The canonical SMILES for (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine is CC(/C=C/NN(C)C)NCC1CC=C(F)C=C1F.
What is the InChIKey of (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine?
The InChIKey is ZAERMWHNJSEFHF-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H21F2N3/c1-10(6-7-17-18(2)3)16-9-11-4-5-12(14)8-13(11)15/h5-8,10-11,16-17H,4,9H2,1-3H3/b7-6+.
What are the key properties of (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine?
(E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine has a molecular weight of 257.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methyl]-4-(2,2-dimethylhydrazinyl)but-3-en-2-amine is sourced from PubChem (CID 143448670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).