(3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine

C17H29FN2 — CID 166885636

IUPAC(3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESC=C/C=C(F)\C(CN1C[C@H](C)[C@@H](N(C)C)C1)=C(/C)CC
InChIInChI=1S/C17H29FN2/c1-7-9-16(18)15(13(3)8-2)11-20-10-14(4)17(12-20)19(5)6/h7,9,14,17H,1,8,10-12H2,2-6H3/b15-13+,16-9+/t14-,17-/m0/s1
InChIKeyJQNMMECIPOFNRD-DZKVAIDFSA-N
MW280.43 g/mol
LogP3.63
Rot. Bonds6

About (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine

(3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 166885636) has the molecular formula C17H29FN2 and a molecular weight of 280.43 g/mol. Its IUPAC name is (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID166885636
Molecular FormulaC17H29FN2
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name(3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESC=C/C=C(F)\C(CN1C[C@H](C)[C@@H](N(C)C)C1)=C(/C)CC
InChIInChI=1S/C17H29FN2/c1-7-9-16(18)15(13(3)8-2)11-20-10-14(4)17(12-20)19(5)6/h7,9,14,17H,1,8,10-12H2,2-6H3/b15-13+,16-9+/t14-,17-/m0/s1
InChIKeyJQNMMECIPOFNRD-DZKVAIDFSA-N
XLogP3.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 166885636) is (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine is C=C/C=C(F)\C(CN1C[C@H](C)[C@@H](N(C)C)C1)=C(/C)CC.
What is the InChIKey of (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is JQNMMECIPOFNRD-DZKVAIDFSA-N. The full InChI is InChI=1S/C17H29FN2/c1-7-9-16(18)15(13(3)8-2)11-20-10-14(4)17(12-20)19(5)6/h7,9,14,17H,1,8,10-12H2,2-6H3/b15-13+,16-9+/t14-,17-/m0/s1.
What are the key properties of (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine?
(3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 280.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2E,3E)-2-butan-2-ylidene-3-fluorohexa-3,5-dienyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 166885636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).