2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine

C12H20FNO2S — CID 163853555

IUPAC2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine
SMILESC=C(/C=C(F)\C=C/C)CS(=O)(=O)CCN(C)C
InChIInChI=1S/C12H20FNO2S/c1-5-6-12(13)9-11(2)10-17(15,16)8-7-14(3)4/h5-6,9H,2,7-8,10H2,1,3-4H3/b6-5-,12-9+
InChIKeyOWKINDLFDKLFEH-ZCRLHDOISA-N
MW261.36 g/mol
LogP1.95
Rot. Bonds7

About 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine

2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine (PubChem CID 163853555) has the molecular formula C12H20FNO2S and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine
PubChem CID163853555
Molecular FormulaC12H20FNO2S
Molecular Weight261.36 g/mol
Exact Mass261.12
IUPAC Name2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine
SMILESC=C(/C=C(F)\C=C/C)CS(=O)(=O)CCN(C)C
InChIInChI=1S/C12H20FNO2S/c1-5-6-12(13)9-11(2)10-17(15,16)8-7-14(3)4/h5-6,9H,2,7-8,10H2,1,3-4H3/b6-5-,12-9+
InChIKeyOWKINDLFDKLFEH-ZCRLHDOISA-N
XLogP1.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-2-bromo-4-fluorohepta-1,3,5-triene
CID 142091470
(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-triene
CID 89381383
ethene;(2E,4Z)-3-fluorohexa-2,4-diene
CID 143779998
N,N-diethylethanamine;2-(dimethylamino)ethanesulfonic acid
CID 175940387
7-(dimethylamino)hept-2-en-4-one
CID 173414808
2-(dimethylamino)ethanol;sulfuric acid
CID 11557415
(3Z,5Z,8Z)-N,N-dimethyl-7-methylidenedeca-3,5,8-trien-1-amine
CID 155374096
(3Z,5Z)-N-methyl-2-methylidenehepta-3,5-diene-1-sulfonamide
CID 134526328
(Z)-1-[2-(dimethylamino)ethylsulfonyl]nonadec-10-en-2-one
CID 157396142
N,N-dimethylpropan-1-amine;propane-1-sulfonic acid
CID 173037314
sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
2-(dimethylamino)ethanesulfonyl chloride;hydrochloride
CID 14219658

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine?
The IUPAC name of 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine (CID 163853555) is 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine is C=C(/C=C(F)\C=C/C)CS(=O)(=O)CCN(C)C.
What is the InChIKey of 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine?
The InChIKey is OWKINDLFDKLFEH-ZCRLHDOISA-N. The full InChI is InChI=1S/C12H20FNO2S/c1-5-6-12(13)9-11(2)10-17(15,16)8-7-14(3)4/h5-6,9H,2,7-8,10H2,1,3-4H3/b6-5-,12-9+.
What are the key properties of 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine?
2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine has a molecular weight of 261.36 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]sulfonyl-N,N-dimethylethanamine is sourced from PubChem (CID 163853555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).