(2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide

C12H20F2N2O — CID 166810685

IUPAC(2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide
SMILESC/C=C\C=C(/CN)C(=O)N(C)CCC(C)(F)F
InChIInChI=1S/C12H20F2N2O/c1-4-5-6-10(9-15)11(17)16(3)8-7-12(2,13)14/h4-6H,7-9,15H2,1-3H3/b5-4-,10-6+
InChIKeyAPWGNBDWWXKGGQ-VWJYOPCBSA-N
MW246.30 g/mol
LogP1.95
Rot. Bonds6

About (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide

(2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide (PubChem CID 166810685) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide
PubChem CID166810685
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide
SMILESC/C=C\C=C(/CN)C(=O)N(C)CCC(C)(F)F
InChIInChI=1S/C12H20F2N2O/c1-4-5-6-10(9-15)11(17)16(3)8-7-12(2,13)14/h4-6H,7-9,15H2,1-3H3/b5-4-,10-6+
InChIKeyAPWGNBDWWXKGGQ-VWJYOPCBSA-N
XLogP1.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z,4E)-N,N-dibutyl-2-(trifluoromethyl)hexa-2,4-dienamide
CID 15399693
1-(3-Aminopropyl)-3-(trifluoromethyl)pyridin-2-one
CID 59225309
(E)-N-(3-amino-2,2-difluoro-3-oxopropyl)-4-(dimethylamino)but-2-enamide
CID 138658289
ethane;(2E)-2-ethenyl-N-(2,2,2-trifluoroethyl)penta-2,4-dienamide
CID 145700803
3-[(2,2-Difluoroethylamino)methyl]-1-methylpyridin-2-one
CID 172494295
(E)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-N-ethylbut-2-enamide
CID 177014715
3-(Aminomethyl)-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 84103411
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-3-methylpyridin-2-one
CID 103366585
3-(Aminomethyl)-5-fluoro-1,6-dimethylpyridin-2-one
CID 105434427
3-(Aminomethyl)-1-ethyl-6-(trifluoromethyl)pyridin-2-one
CID 105475199
3-(Aminomethyl)-1-propan-2-yl-6-(trifluoromethyl)pyridin-2-one
CID 105494006
3-(Aminomethyl)-1-propyl-6-(trifluoromethyl)pyridin-2-one
CID 105494009

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide?
The IUPAC name of (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide (CID 166810685) is (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide?
The canonical SMILES for (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide is C/C=C\C=C(/CN)C(=O)N(C)CCC(C)(F)F.
What is the InChIKey of (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide?
The InChIKey is APWGNBDWWXKGGQ-VWJYOPCBSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-4-5-6-10(9-15)11(17)16(3)8-7-12(2,13)14/h4-6H,7-9,15H2,1-3H3/b5-4-,10-6+.
What are the key properties of (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide?
(2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide has a molecular weight of 246.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(aminomethyl)-N-(3,3-difluorobutyl)-N-methylhexa-2,4-dienamide is sourced from PubChem (CID 166810685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).