4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline

C17H13Cl2F3N2 — CID 66820039

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESNc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H13Cl2F3N2/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-15(24-9-16)10-1-3-14(23)4-2-10/h1-7H,8-9,23H2
InChIKeySLCSWKHJGCIAJR-UHFFFAOYSA-N
MW373.21 g/mol
LogP5.27
Rot. Bonds2

About 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (PubChem CID 66820039) has the molecular formula C17H13Cl2F3N2 and a molecular weight of 373.21 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
PubChem CID66820039
Molecular FormulaC17H13Cl2F3N2
Molecular Weight373.21 g/mol
Exact Mass372.04
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline
SMILESNc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H13Cl2F3N2/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-15(24-9-16)10-1-3-14(23)4-2-10/h1-7H,8-9,23H2
InChIKeySLCSWKHJGCIAJR-UHFFFAOYSA-N
XLogP5.27
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.21
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline (CID 66820039) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is Nc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
The InChIKey is SLCSWKHJGCIAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2/c18-12-5-11(6-13(19)7-12)16(17(20,21)22)8-15(24-9-16)10-1-3-14(23)4-2-10/h1-7H,8-9,23H2.
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline has a molecular weight of 373.21 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]aniline is sourced from PubChem (CID 66820039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).