[(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate

C14H11F3N2O2 — CID 135445569

IUPAC[(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIInChI=1S/C14H11F3N2O2/c1-9(12-3-2-8-18-12)19-21-13(20)10-4-6-11(7-5-10)14(15,16)17/h2-8,18H,1H3/b19-9+
InChIKeySGQYTPSZIPVIOE-DJKKODMXSA-N
MW296.25 g/mol
LogP3.61
Rot. Bonds3

About [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate

[(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate (PubChem CID 135445569) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate
PubChem CID135445569
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name[(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc[nH]1
InChIInChI=1S/C14H11F3N2O2/c1-9(12-3-2-8-18-12)19-21-13(20)10-4-6-11(7-5-10)14(15,16)17/h2-8,18H,1H3/b19-9+
InChIKeySGQYTPSZIPVIOE-DJKKODMXSA-N
XLogP3.61
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate (CID 135445569) is [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate is C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc[nH]1.
What is the InChIKey of [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate?
The InChIKey is SGQYTPSZIPVIOE-DJKKODMXSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-9(12-3-2-8-18-12)19-21-13(20)10-4-6-11(7-5-10)14(15,16)17/h2-8,18H,1H3/b19-9+.
What are the key properties of [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate?
[(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate has a molecular weight of 296.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 135445569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).