(2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine

C11H14F3N — CID 138701471

IUPAC(2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine
SMILESC=C(/C(F)=C(F)\C=C/C)[C@H]1C[C@H](F)CN1
InChIInChI=1S/C11H14F3N/c1-3-4-9(13)11(14)7(2)10-5-8(12)6-15-10/h3-4,8,10,15H,2,5-6H2,1H3/b4-3-,11-9-/t8-,10+/m0/s1
InChIKeyKOUNOHQSBNMQEG-SNLLCLOBSA-N
MW217.23 g/mol
LogP2.97
Rot. Bonds3

About (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine

(2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine (PubChem CID 138701471) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine.

Molecular Properties

Compound Name(2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine
PubChem CID138701471
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC Name(2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine
SMILESC=C(/C(F)=C(F)\C=C/C)[C@H]1C[C@H](F)CN1
InChIInChI=1S/C11H14F3N/c1-3-4-9(13)11(14)7(2)10-5-8(12)6-15-10/h3-4,8,10,15H,2,5-6H2,1H3/b4-3-,11-9-/t8-,10+/m0/s1
InChIKeyKOUNOHQSBNMQEG-SNLLCLOBSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine?
The IUPAC name of (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine (CID 138701471) is (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine.
What is the SMILES notation for (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine?
The canonical SMILES for (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine is C=C(/C(F)=C(F)\C=C/C)[C@H]1C[C@H](F)CN1.
What is the InChIKey of (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine?
The InChIKey is KOUNOHQSBNMQEG-SNLLCLOBSA-N. The full InChI is InChI=1S/C11H14F3N/c1-3-4-9(13)11(14)7(2)10-5-8(12)6-15-10/h3-4,8,10,15H,2,5-6H2,1H3/b4-3-,11-9-/t8-,10+/m0/s1.
What are the key properties of (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine?
(2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine has a molecular weight of 217.23 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-4-fluoropyrrolidine is sourced from PubChem (CID 138701471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).