(2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine

C13H19F2N — CID 145285196

IUPAC(2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine
SMILESC=C(/C=C\C=C/C)[C@H]1CC(F)(F)CCN1C
InChIInChI=1S/C13H19F2N/c1-4-5-6-7-11(2)12-10-13(14,15)8-9-16(12)3/h4-7,12H,2,8-10H2,1,3H3/b5-4-,7-6-/t12-/m1/s1
InChIKeyALHGWRHSXLAOBJ-ZVDWRRAGSA-N
MW227.30 g/mol
LogP3.40
Rot. Bonds3

About (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine

(2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine (PubChem CID 145285196) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine.

Molecular Properties

Compound Name(2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine
PubChem CID145285196
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine
SMILESC=C(/C=C\C=C/C)[C@H]1CC(F)(F)CCN1C
InChIInChI=1S/C13H19F2N/c1-4-5-6-7-11(2)12-10-13(14,15)8-9-16(12)3/h4-7,12H,2,8-10H2,1,3H3/b5-4-,7-6-/t12-/m1/s1
InChIKeyALHGWRHSXLAOBJ-ZVDWRRAGSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine with MolForge

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Related Compounds

1-fluoro-N-(fluoromethyl)-N-hexylcyclohexa-2,4-dien-1-amine
CID 17948295
1-fluoro-N-hexyl-N-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 69896644
1-fluoro-N-nonyl-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882976
1-fluoro-N-hexyl-N-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexa-2,4-dien-1-amine
CID 88042753
1-[(4E,6Z,8E)-6-methyl-8-(trifluoromethyl)deca-4,6,8-trienyl]piperidine
CID 89355344
1-[2-(Trifluoromethyl)cyclohexa-2,5-dien-1-yl]piperidine
CID 91187711
7-Fluoro-2-propan-2-yl-1,3,4,5-tetrahydrocyclohepta[c]pyridine
CID 91218244
1-[5-(Trifluoromethyl)hexa-1,3,5-trien-2-yl]piperidine
CID 91262904
1-(2-Ethenylbut-2-enyl)-3,3-difluoropiperidine
CID 123339362
5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine
CID 123386403
1-[(2-Fluorocyclohepta-1,3-dien-1-yl)methyl]piperidine
CID 123396512
2-(2,5-Difluorohexa-2,4-dien-3-yl)piperidine
CID 123481461

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine?
The IUPAC name of (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine (CID 145285196) is (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine.
What is the SMILES notation for (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine?
The canonical SMILES for (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine is C=C(/C=C\C=C/C)[C@H]1CC(F)(F)CCN1C.
What is the InChIKey of (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine?
The InChIKey is ALHGWRHSXLAOBJ-ZVDWRRAGSA-N. The full InChI is InChI=1S/C13H19F2N/c1-4-5-6-7-11(2)12-10-13(14,15)8-9-16(12)3/h4-7,12H,2,8-10H2,1,3H3/b5-4-,7-6-/t12-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine?
(2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine has a molecular weight of 227.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-methylpiperidine is sourced from PubChem (CID 145285196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).