3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine

C19H24ClFN2O — CID 138646711

IUPAC3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine
SMILESC=C(Cl)/C=C\C=C(/F)C1CCN(Cc2cccc(OCC)c2)C1N
InChIInChI=1S/C19H24ClFN2O/c1-3-24-16-8-5-7-15(12-16)13-23-11-10-17(19(23)22)18(21)9-4-6-14(2)20/h4-9,12,17,19H,2-3,10-11,13,22H2,1H3/b6-4-,18-9-
InChIKeyOCFMJPLRHMVVFP-UWOZGDMYSA-N
MW350.87 g/mol
LogP4.35
Rot. Bonds7

About 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine

3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine (PubChem CID 138646711) has the molecular formula C19H24ClFN2O and a molecular weight of 350.87 g/mol. Its IUPAC name is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine.

Molecular Properties

Compound Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine
PubChem CID138646711
Molecular FormulaC19H24ClFN2O
Molecular Weight350.87 g/mol
Exact Mass350.16
IUPAC Name3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine
SMILESC=C(Cl)/C=C\C=C(/F)C1CCN(Cc2cccc(OCC)c2)C1N
InChIInChI=1S/C19H24ClFN2O/c1-3-24-16-8-5-7-15(12-16)13-23-11-10-17(19(23)22)18(21)9-4-6-14(2)20/h4-9,12,17,19H,2-3,10-11,13,22H2,1H3/b6-4-,18-9-
InChIKeyOCFMJPLRHMVVFP-UWOZGDMYSA-N
XLogP4.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667
[1-[(3-ethoxyphenyl)methyl]-4-methylpiperidin-2-yl]methanamine
CID 103440770
methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate
CID 144988506
1-[(3-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781917
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
3-amino-N-[[1-[(3-ethoxyphenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911453
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
9-[(3-ethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62712156
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
1-[(3-ethoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 42691442
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine?
The IUPAC name of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine (CID 138646711) is 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine.
What is the SMILES notation for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine?
The canonical SMILES for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine is C=C(Cl)/C=C\C=C(/F)C1CCN(Cc2cccc(OCC)c2)C1N.
What is the InChIKey of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine?
The InChIKey is OCFMJPLRHMVVFP-UWOZGDMYSA-N. The full InChI is InChI=1S/C19H24ClFN2O/c1-3-24-16-8-5-7-15(12-16)13-23-11-10-17(19(23)22)18(21)9-4-6-14(2)20/h4-9,12,17,19H,2-3,10-11,13,22H2,1H3/b6-4-,18-9-.
What are the key properties of 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine?
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine has a molecular weight of 350.87 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine is sourced from PubChem (CID 138646711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).