3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde

C16H21ClFNO — CID 138646798

IUPAC3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde
SMILESC=C(Cl)/C=C\C=C(/F)C1CCN(CCC2CC2)C1C=O
InChIInChI=1S/C16H21ClFNO/c1-12(17)3-2-4-15(18)14-8-10-19(16(14)11-20)9-7-13-5-6-13/h2-4,11,13-14,16H,1,5-10H2/b3-2-,15-4-
InChIKeyACEGKEYGISWEKK-MJTOKJLYSA-N
MW297.80 g/mol
LogP3.84
Rot. Bonds7

About 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde

3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde (PubChem CID 138646798) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde
PubChem CID138646798
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde
SMILESC=C(Cl)/C=C\C=C(/F)C1CCN(CCC2CC2)C1C=O
InChIInChI=1S/C16H21ClFNO/c1-12(17)3-2-4-15(18)14-8-10-19(16(14)11-20)9-7-13-5-6-13/h2-4,11,13-14,16H,1,5-10H2/b3-2-,15-4-
InChIKeyACEGKEYGISWEKK-MJTOKJLYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde (CID 138646798) is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde is C=C(Cl)/C=C\C=C(/F)C1CCN(CCC2CC2)C1C=O.
What is the InChIKey of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde?
The InChIKey is ACEGKEYGISWEKK-MJTOKJLYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-12(17)3-2-4-15(18)14-8-10-19(16(14)11-20)9-7-13-5-6-13/h2-4,11,13-14,16H,1,5-10H2/b3-2-,15-4-.
What are the key properties of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde?
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde has a molecular weight of 297.80 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 138646798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).