3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine

C21H19ClF3N3 — CID 146164379

IUPAC3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine
SMILESCC(C)(C)/N=C1\C=C(c2ccc(C(F)(F)F)cc2)N=C1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N3/c1-20(2,3)28-18-12-17(13-4-6-14(7-5-13)21(23,24)25)27-19(18)26-16-10-8-15(22)9-11-16/h4-12H,1-3H3,(H,26,27,28)
InChIKeyJMANRPAKFIMORX-UHFFFAOYSA-N
MW405.85 g/mol
LogP6.46
Rot. Bonds2

About 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine

3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine (PubChem CID 146164379) has the molecular formula C21H19ClF3N3 and a molecular weight of 405.85 g/mol. Its IUPAC name is 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine.

Molecular Properties

Compound Name3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine
PubChem CID146164379
Molecular FormulaC21H19ClF3N3
Molecular Weight405.85 g/mol
Exact Mass405.12
IUPAC Name3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine
SMILESCC(C)(C)/N=C1\C=C(c2ccc(C(F)(F)F)cc2)N=C1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClF3N3/c1-20(2,3)28-18-12-17(13-4-6-14(7-5-13)21(23,24)25)27-19(18)26-16-10-8-15(22)9-11-16/h4-12H,1-3H3,(H,26,27,28)
InChIKeyJMANRPAKFIMORX-UHFFFAOYSA-N
XLogP6.46
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine?
The IUPAC name of 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine (CID 146164379) is 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine.
What is the SMILES notation for 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine?
The canonical SMILES for 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine is CC(C)(C)/N=C1\C=C(c2ccc(C(F)(F)F)cc2)N=C1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine?
The InChIKey is JMANRPAKFIMORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3/c1-20(2,3)28-18-12-17(13-4-6-14(7-5-13)21(23,24)25)27-19(18)26-16-10-8-15(22)9-11-16/h4-12H,1-3H3,(H,26,27,28).
What are the key properties of 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine?
3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine has a molecular weight of 405.85 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine is sourced from PubChem (CID 146164379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).