4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline

C17H15Cl2F3N2 — CID 58218899

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H15Cl2F3N2/c18-12-7-11(8-13(19)9-12)16(17(20,21)22)5-6-24(10-16)15-3-1-14(23)2-4-15/h1-4,7-9H,5-6,10,23H2
InChIKeyNVHTYZASLSESMO-UHFFFAOYSA-N
MW375.22 g/mol
LogP5.29
Rot. Bonds2

About 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline (PubChem CID 58218899) has the molecular formula C17H15Cl2F3N2 and a molecular weight of 375.22 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
PubChem CID58218899
Molecular FormulaC17H15Cl2F3N2
Molecular Weight375.22 g/mol
Exact Mass374.06
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H15Cl2F3N2/c18-12-7-11(8-13(19)9-12)16(17(20,21)22)5-6-24(10-16)15-3-1-14(23)2-4-15/h1-4,7-9H,5-6,10,23H2
InChIKeyNVHTYZASLSESMO-UHFFFAOYSA-N
XLogP5.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.22
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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)pyrrolidin-1-yl]aniline?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline (CID 58218899) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline is Nc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
The InChIKey is NVHTYZASLSESMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2/c18-12-7-11(8-13(19)9-12)16(17(20,21)22)5-6-24(10-16)15-3-1-14(23)2-4-15/h1-4,7-9H,5-6,10,23H2.
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline has a molecular weight of 375.22 g/mol, XLogP of 5.29, 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)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 58218899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).