4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile

C21H18Cl3FN2 — CID 123394891

IUPAC4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(C)(C)F)C2)ccc1C#N
InChIInChI=1S/C21H18Cl3FN2/c1-12-6-13(4-5-14(12)10-26)18-9-21(11-27-18,20(2,3)25)15-7-16(22)19(24)17(23)8-15/h4-8H,9,11H2,1-3H3
InChIKeyTXPHTMGSUASRQP-UHFFFAOYSA-N
MW423.75 g/mol
LogP6.71
Rot. Bonds3

About 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile

4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile (PubChem CID 123394891) has the molecular formula C21H18Cl3FN2 and a molecular weight of 423.75 g/mol. Its IUPAC name is 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile
PubChem CID123394891
Molecular FormulaC21H18Cl3FN2
Molecular Weight423.75 g/mol
Exact Mass422.05
IUPAC Name4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile
SMILESCc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(C)(C)F)C2)ccc1C#N
InChIInChI=1S/C21H18Cl3FN2/c1-12-6-13(4-5-14(12)10-26)18-9-21(11-27-18,20(2,3)25)15-7-16(22)19(24)17(23)8-15/h4-8H,9,11H2,1-3H3
InChIKeyTXPHTMGSUASRQP-UHFFFAOYSA-N
XLogP6.71
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.75
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile (CID 123394891) is 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile is Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(C)(C)F)C2)ccc1C#N.
What is the InChIKey of 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile?
The InChIKey is TXPHTMGSUASRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3FN2/c1-12-6-13(4-5-14(12)10-26)18-9-21(11-27-18,20(2,3)25)15-7-16(22)19(24)17(23)8-15/h4-8H,9,11H2,1-3H3.
What are the key properties of 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile?
4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile has a molecular weight of 423.75 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile is sourced from PubChem (CID 123394891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).