[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene

C19H17ClF3N3 — CID 44579242

IUPAC[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene
SMILESFC(F)(F)c1cc(/N=N/C=C2\CCCN2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C19H17ClF3N3/c20-18-9-8-15(11-17(18)19(21,22)23)25-24-12-16-7-4-10-26(16)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2/b16-12+,25-24+
InChIKeyJDEYKTHKTAUADA-FVLJRMOYSA-N
MW379.81 g/mol
LogP6.58
Rot. Bonds4

About [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene

[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene (PubChem CID 44579242) has the molecular formula C19H17ClF3N3 and a molecular weight of 379.81 g/mol. Its IUPAC name is [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene.

Molecular Properties

Compound Name[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene
PubChem CID44579242
Molecular FormulaC19H17ClF3N3
Molecular Weight379.81 g/mol
Exact Mass379.11
IUPAC Name[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene
SMILESFC(F)(F)c1cc(/N=N/C=C2\CCCN2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C19H17ClF3N3/c20-18-9-8-15(11-17(18)19(21,22)23)25-24-12-16-7-4-10-26(16)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2/b16-12+,25-24+
InChIKeyJDEYKTHKTAUADA-FVLJRMOYSA-N
XLogP6.58
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.81
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene?
The IUPAC name of [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene (CID 44579242) is [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene.
What is the SMILES notation for [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene?
The canonical SMILES for [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene is FC(F)(F)c1cc(/N=N/C=C2\CCCN2Cc2ccccc2)ccc1Cl.
What is the InChIKey of [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene?
The InChIKey is JDEYKTHKTAUADA-FVLJRMOYSA-N. The full InChI is InChI=1S/C19H17ClF3N3/c20-18-9-8-15(11-17(18)19(21,22)23)25-24-12-16-7-4-10-26(16)13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2/b16-12+,25-24+.
What are the key properties of [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene?
[(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene has a molecular weight of 379.81 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-benzylpyrrolidin-2-ylidene)methyl]-[4-chloro-3-(trifluoromethyl)phenyl]diazene is sourced from PubChem (CID 44579242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).