4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine

C20H31F2N — CID 170229587

IUPAC4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine
SMILESC=C(C(=C)N1CCC(C(C)(C)C)CC1)/C(=C\C=C/C)C(C)(F)F
InChIInChI=1S/C20H31F2N/c1-8-9-10-18(20(7,21)22)15(2)16(3)23-13-11-17(12-14-23)19(4,5)6/h8-10,17H,2-3,11-14H2,1,4-7H3/b9-8-,18-10+
InChIKeyJIKLTJMVRUDXRF-QEYLFHHWSA-N
MW323.47 g/mol
LogP5.97
Rot. Bonds5

About 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine

4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine (PubChem CID 170229587) has the molecular formula C20H31F2N and a molecular weight of 323.47 g/mol. Its IUPAC name is 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine
PubChem CID170229587
Molecular FormulaC20H31F2N
Molecular Weight323.47 g/mol
Exact Mass323.24
IUPAC Name4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine
SMILESC=C(C(=C)N1CCC(C(C)(C)C)CC1)/C(=C\C=C/C)C(C)(F)F
InChIInChI=1S/C20H31F2N/c1-8-9-10-18(20(7,21)22)15(2)16(3)23-13-11-17(12-14-23)19(4,5)6/h8-10,17H,2-3,11-14H2,1,4-7H3/b9-8-,18-10+
InChIKeyJIKLTJMVRUDXRF-QEYLFHHWSA-N
XLogP5.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine 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

3-(1-Methylpiperidin-4-yl)-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 90133907
1-Buta-1,3-dien-2-yl-4-(6-fluorohexa-3,5-dienyl)piperidine
CID 123697465
1,2,4,4-Tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
CID 123826438
6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
CID 129156390
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-3-[(6-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylideneocta-1,3,6-trien-2-amine
CID 132123933
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
(3Z,6Z)-N-[(4,4-dimethylcyclohex-2-en-1-yl)methyl]-N-ethyl-3-[(Z)-1-fluoro-3-methyl-2-methylidenepent-3-enylidene]-4-methylnona-1,6,8-trien-2-amine
CID 132124064
(3S)-1-[(2E,4E)-4-fluoro-6-methylhepta-2,4,6-trien-3-yl]-3-methylpiperidine
CID 142294943
(2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine
CID 146693104
(2E)-2-(4,4-dimethylpent-1-en-3-ylidene)-3,3-difluoro-1-methylpiperidine
CID 154673355
4-Fluoro-1-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)piperidine
CID 155197687
1-[(4Z,6E)-9-tert-butyl-4-[(Z)-1,2-difluoroethenyl]-10,12-dimethyl-11-prop-1-en-2-yltrideca-4,6,10,12-tetraenyl]piperidine
CID 166907449

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine?
The IUPAC name of 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine (CID 170229587) is 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine is C=C(C(=C)N1CCC(C(C)(C)C)CC1)/C(=C\C=C/C)C(C)(F)F.
What is the InChIKey of 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine?
The InChIKey is JIKLTJMVRUDXRF-QEYLFHHWSA-N. The full InChI is InChI=1S/C20H31F2N/c1-8-9-10-18(20(7,21)22)15(2)16(3)23-13-11-17(12-14-23)19(4,5)6/h8-10,17H,2-3,11-14H2,1,4-7H3/b9-8-,18-10+.
What are the key properties of 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine?
4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine has a molecular weight of 323.47 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine is sourced from PubChem (CID 170229587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).