1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine

C15H20ClF2N — CID 126611979

IUPAC1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine
SMILESC=C/C=C(C(=C\C=C)/N1CCC(F)(F)CC1)\[C@@H](C)Cl
InChIInChI=1S/C15H20ClF2N/c1-4-6-13(12(3)16)14(7-5-2)19-10-8-15(17,18)9-11-19/h4-7,12H,1-2,8-11H2,3H3/b13-6+,14-7+/t12-/m1/s1
InChIKeyNZCNHALLSMDFQL-HWRSVQFISA-N
MW287.78 g/mol
LogP4.53
Rot. Bonds5

About 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine

1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine (PubChem CID 126611979) has the molecular formula C15H20ClF2N and a molecular weight of 287.78 g/mol. Its IUPAC name is 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine.

Molecular Properties

Compound Name1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine
PubChem CID126611979
Molecular FormulaC15H20ClF2N
Molecular Weight287.78 g/mol
Exact Mass287.13
IUPAC Name1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine
SMILESC=C/C=C(C(=C\C=C)/N1CCC(F)(F)CC1)\[C@@H](C)Cl
InChIInChI=1S/C15H20ClF2N/c1-4-6-13(12(3)16)14(7-5-2)19-10-8-15(17,18)9-11-19/h4-7,12H,1-2,8-11H2,3H3/b13-6+,14-7+/t12-/m1/s1
InChIKeyNZCNHALLSMDFQL-HWRSVQFISA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.78
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine?
The IUPAC name of 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine (CID 126611979) is 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine.
What is the SMILES notation for 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine?
The canonical SMILES for 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine is C=C/C=C(C(=C\C=C)/N1CCC(F)(F)CC1)\[C@@H](C)Cl.
What is the InChIKey of 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine?
The InChIKey is NZCNHALLSMDFQL-HWRSVQFISA-N. The full InChI is InChI=1S/C15H20ClF2N/c1-4-6-13(12(3)16)14(7-5-2)19-10-8-15(17,18)9-11-19/h4-7,12H,1-2,8-11H2,3H3/b13-6+,14-7+/t12-/m1/s1.
What are the key properties of 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine?
1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine has a molecular weight of 287.78 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-5-[(1R)-1-chloroethyl]octa-1,3,5,7-tetraen-4-yl]-4,4-difluoropiperidine is sourced from PubChem (CID 126611979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).