3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde

C16H21ClFNO — CID 138646850

IUPAC3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde
SMILESC=C(Cl)/C=C\C=C(/F)C1C(C)CN(CC2CC2)C1C=O
InChIInChI=1S/C16H21ClFNO/c1-11-8-19(9-13-6-7-13)15(10-20)16(11)14(18)5-3-4-12(2)17/h3-5,10-11,13,15-16H,2,6-9H2,1H3/b4-3-,14-5-
InChIKeyVKCRQGWLELMPHA-KHCPYNEOSA-N
MW297.80 g/mol
LogP3.69
Rot. Bonds6

About 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde

3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde (PubChem CID 138646850) 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-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde
PubChem CID138646850
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde
SMILESC=C(Cl)/C=C\C=C(/F)C1C(C)CN(CC2CC2)C1C=O
InChIInChI=1S/C16H21ClFNO/c1-11-8-19(9-13-6-7-13)15(10-20)16(11)14(18)5-3-4-12(2)17/h3-5,10-11,13,15-16H,2,6-9H2,1H3/b4-3-,14-5-
InChIKeyVKCRQGWLELMPHA-KHCPYNEOSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.69
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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Related Compounds

3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(2-cyclopropylethyl)pyrrolidine-2-carbaldehyde
CID 138646798
1-butyl-3-[(1Z,3E)-5-chloro-1,4-difluorohexa-1,3,5-trienyl]pyrrolidine-2-carbaldehyde
CID 138646845
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-2-methylpyrrolidine-2-carbaldehyde
CID 138646897

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde (CID 138646850) is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde is C=C(Cl)/C=C\C=C(/F)C1C(C)CN(CC2CC2)C1C=O.
What is the InChIKey of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde?
The InChIKey is VKCRQGWLELMPHA-KHCPYNEOSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-11-8-19(9-13-6-7-13)15(10-20)16(11)14(18)5-3-4-12(2)17/h3-5,10-11,13,15-16H,2,6-9H2,1H3/b4-3-,14-5-.
What are the key properties of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde?
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde has a molecular weight of 297.80 g/mol, XLogP of 3.69, 6 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-(cyclopropylmethyl)-4-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 138646850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).